Title = {Benchmark Quantum Monte Carlo Calculations},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1487829}}
@article{KesSylKohTewMar-JCP-18,
Author = {M. K. Kesharwani and N. Sylvetsky and A. Kohn and D. P. Tew and Jan M. L. Martin},
Date-Added = {2019-04-07 20:30:12 +0200},
Date-Modified = {2019-05-13 20:58:06 +0200},
Doi = {10.1063/1.5048665},
Journal = {J. Chem. Phys.},
Pages = {154109},
Title = {Do CCSD And Approximate CCSD-F12 Variants Converge To The Same Basis Set Limits? The Case Of Atomization Energies And Approximate Ccsd-F12 Variants Converge To The Same Basis Set Limits? The Case Of Atomization Energies},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5048665}}
@article{NemTowNee-JCP-10,
Author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
Date-Added = {2019-04-07 20:28:31 +0200},
Date-Modified = {2019-05-13 20:57:18 +0200},
Doi = {10.1063/1.3288054},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {3},
Pages = {034111},
Publisher = {AIP Publishing},
Title = {Benchmark All-Electron Ab Initio Quantum Monte Carlo Calculations For Small Molecules},
Title = {Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium},
Volume = {54},
Year = {1929}}
@article{IrmGru-arXiv-2019,
Author = {A. Irmler and A. Gruneis},
Date-Added = {2019-04-07 14:23:32 +0200},
Date-Modified = {2019-05-13 20:22:33 +0200},
Journal = {arXiv},
Title = {Particle-Particle Ladder Based Basis-Set Corrections Applied To Atoms And Molecules Using Coupled-Cluster Theory},
Volume = {1903.05559},
Year = {2019}}
@article{IrmHumGru-arXiv-2019,
Author = {A. Irmler and F. Hummel and A. Gruneis},
Date-Added = {2019-04-07 14:22:15 +0200},
Date-Modified = {2019-05-13 20:22:26 +0200},
Journal = {arXiv},
Title = {On The Duality Of Ring And Ladder Diagrams And Its Importance For Many-Electron Perturbation Theories},
Volume = {1903.05458},
Year = {2019}}
@article{BooCleAlaTew-JCP-2012,
Author = {G. H. Booth and D. Cleland and A. Alavi and D. P. Tew},
Date-Added = {2019-04-07 14:20:11 +0200},
Date-Modified = {2019-05-13 20:21:44 +0200},
Doi = {10.1063/1.4762445},
Journal = {J. Chem. Phys.},
Pages = {164112},
Title = {An Explicitly Correlated Approach To Basis Set Incompleteness In Full Configuration Interaction Quantum Monte Carlo},
Volume = {137},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4762445}}
@article{TorVal-JCP-09,
Author = {M. Torheyden and E. F. Valeev},
Date-Added = {2019-04-07 14:18:42 +0200},
Date-Modified = {2019-05-13 20:21:22 +0200},
Doi = {10.1063/1.3254836},
Journal = {J. Chem. Phys.},
Pages = {171103},
Title = {Universal Perturbative Explicitly Correlated Basis Set Incompleteness Correction},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3254836}}
@article{KonVal-JCP-11,
Author = {L. Kong and E. F. Valeev},
Date-Added = {2019-04-07 14:15:52 +0200},
Date-Modified = {2019-05-13 20:21:13 +0200},
Doi = {10.1063/1.3664729},
Journal = {J. Chem. Phys.},
Pages = {214105},
Title = {{{SF-[2]$_\text{R12}$}}: A Spin-Adapted Explicitly Correlated Method Applicable To Arbitrary Electronic States},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3664729}}
@article{KonVal-JCP-10,
Author = {L. Kong and E. F. Valeev},
Date-Added = {2019-04-07 14:14:33 +0200},
Date-Modified = {2019-05-13 20:21:05 +0200},
Doi = {10.1063/1.3499600},
Journal = {J. Chem. Phys.},
Pages = {174126},
Title = {Perturbative Correction For The Basis Set Incompleteness Error Of Complete-Active- Space Self-Consistent Field},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3499600}}
@misc{g09,
Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and O. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
Date-Added = {2019-04-07 14:01:06 +0200},
Date-Modified = {2019-04-07 14:01:12 +0200},
Note = {\uppercase{G}aussian Inc. Wallingford CT},
Title = {Gaussian~09 \uppercase{R}evision {D}.01},
Year = 2009}
@article{HauJanScu-JCP-09,
Author = {R. Haunschild and B. G. Janesko and G. E. Scuseria},
Date-Added = {2019-04-07 13:56:11 +0200},
Date-Modified = {2019-04-07 13:57:34 +0200},
Doi = {10.1063/1.3247288},
Journal = {J. Chem. Phys.},
Pages = {154112},
Title = {Local hybrids as a perturbation to global hybrid functionals},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3247288}}
@article{SceGarCafLoo-JCTC-18,
Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
Date-Added = {2019-04-07 13:55:03 +0200},
Date-Modified = {2019-05-13 21:00:13 +0200},
Doi = {10.1021/acs.jctc.7b01250},
Journal = {J. Chem. Theory Comput.},
Pages = {1395},
Title = {Deterministic Construction Of Nodal Surfaces Within Quantum Monte Carlo: The Case Of Fes},
Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
Date-Added = {2019-04-07 13:54:16 +0200},
Date-Modified = {2019-05-13 21:00:49 +0200},
Journal = {J. Chem. Theory Comput.},
Title = {Quantum Package 2.0: A Open-Source Determinant-Driven Suite Of Programs},
Volume = {submitted},
Year = {2019}}
@article{PerRuzTaoStaScuCso-JCP-05,
Author = {J. P. Perdew and A. Ruzsinszky and J. Tao and V. N. Staroverov and G. E. Scuseria and G. I. Csonka},
Date-Added = {2019-04-03 22:17:53 +0200},
Date-Modified = {2019-05-13 20:41:13 +0200},
Journal = {J. Chem. Phys.},
Pages = {062201},
Title = {Prescription For The Design And Selection Of Density Functional Approximations: More Constraint Satisfaction With Fewer Fits},
Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
Volume = {141},
Year = {2014}}
@article{GinSceCaf-JCP-15,
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
Date-Modified = {2019-05-13 20:59:50 +0200},
Eid = 044115,
Journal = {J. Chem. Phys.},
Number = {4},
Title = {Fixed-Node Diffusion Monte Carlo Potential Energy Curve Of The Fluorine Molecule F2 Using Selected Configuration Interaction Trial Wavefunctions},
Title = {On a mixed M{\o}ller--Plesset Epstein--Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction},
Volume = {317},
Year = {2000}}
@article{cipsi_property,
Author = {Angeli, Celestino and Cimiraglia, Renzo},
Journal = {Theor. Chem. Acc.},
Number = {3},
Pages = {259-264},
Title = {Multireference perturbation CI IV. Selection procedure for one electron properties},
Title = {Spin Density Distribution in Open Shell Transition Metal Systems: A Comparative Post {Hartree Fock}, Density Functional Theory, and Quantum {Monte Carlo} Study of the {CuCl$_2$} Molecule},
Author = {K. Aidas and A. M{\o}gelh{\o}j and E. J. K. Nilsson and M. S. Johnson and K. V. Mikkelsen and O. Christiansen and P. S\"oderhjelm and J. Kongsted},
Title = {{Validity of random walk methods in the limit of small time steps}},
Volume = {{87}},
Year = {1987}}
@article{AndGod-JCP-10,
Author = {{A. G. Anderson and W. A. Goddard III}},
Journal = {J. Chem. Phys.},
Pages = {164110},
Title = {{Generalized valence bond wave functions in quantum Monte Carlo}},
Volume = {132},
Year = {2010}}
@article{AndGod-JCP-10_fr,
Author = {{A. G. Anderson et W. A. Goddard III}},
Journal = {J. Chem. Phys.},
Pages = {164110},
Volume = {132},
Year = {2010}}
@article{And-JCP-75,
Author = {J. B. Anderson},
Journal = {J. Chem. Phys.},
Pages = {1499},
Title = {{A random-walk simulation of the Schr\"odinger equation: H$_3^+$}},
Volume = {63},
Year = {1975}}
@article{And-JCP-76,
Author = {J. B. Anderson},
Journal = {J. Chem. Phys.},
Pages = {4121},
Title = {{Quantum chemistry by random walk. H ${^2}P$, H$_3^+$ $D_{3h}$ ${^1}A^{\prime}_1$, H$_2$ ${^3}\Sigma_u^+$, H$_4$ $^1\Sigma_g^+$, Be ${^1}S$}},
Volume = {65},
Year = {1976}}
@article{And-JCP-80,
Author = {J. B. Anderson},
Journal = {J. Chem. Phys.},
Pages = {3897},
Volume = {73},
Year = {1980}}
@article{AndLanLun-PRL-96,
Author = {Y. Andersson and D. C. Langreth and B. I. Lundqvist},
Title = {Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low-lying closed-shell adiabatic singlets of like symmetry in ozone},
Author = {E. V. Beck and E. A. Stahlberg and L. W. Burggraf and J.-P. Blaudeau},
Journal = {Chem. Phys.},
Pages = {158},
Volume = {349},
Year = {2008}}
@article{BenDisLocChaHea-JPCA-08,
Author = {{T. Benighaus, R. A. DiStasio Jr., R. C. Lochan, J.-D. Chai and M. Head-Gordon}},
Journal = {J. Phys. Chem. A},
Pages = {2702},
Volume = {112},
Year = {2008}}
@article{BenMay-CPL-98,
Author = {N. Ben Amor and D. Maynau},
Journal = {Chem. Phys. Lett.},
Pages = {211},
Volume = {{286}},
Year = {1998}}
@book{BenOrs-BOOK-99,
Address = {New York},
Author = {C. M. Bender and S. A. Orszag},
Publisher = {Springer},
Title = {Advanced Mathematical Methods for Scientists and Engineers I: Asymptotic Methods and Perturbation Theory},
Year = {1999}}
@article{BenPal-JCP-80,
Author = {M. B\'enard and J. Paldus},
Journal = {J. Chem. Phys.},
Pages = {6546},
Volume = {72},
Year = {1980}}
@article{BerGriHie-PRA-06,
Author = {R. A. Bertlmann and W. Grimus and B. C. Hiesmayr},
Journal = {Phys. Rev. A},
Pages = {054101},
Volume = {73},
Year = {2006}}
@article{BerLinOlsFul-MP-99,
Author = {A. Bernhardsson and R. Lindh and J. Olsen and M. F\"ulscher},
Journal = {Mol. Phys.},
Pages = {617},
Volume = {{96}},
Year = {1999}}
@article{BerShaKry-JCP-12,
Author = {Y. A. Bernard and Y. Shao and A. I. Krylov},
Journal = {J. Chem. Phys.},
Pages = {204103},
Title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks},
Volume = {136},
Year = {2012}}
@article{Bes-JCP-06,
Author = {Nicholas A. Besley},
Journal = {J. Chem. Phys.},
Pages = {074104},
Volume = {125},
Year = {2006}}
@book{BetSal-BOOK-57,
Address = {Berlin},
Author = {H. A. Bethe and E. E. Salpeter},
Publisher = {Springer},
Title = {Quantum Mechanics of one- and two-electron atoms},
Year = {1957}}
@article{BisLuh-PRB-82,
Author = {R. F. Bishop and K. H. L\"{u}hrmann},
Journal = {Phys. Rev. B},
Pages = {5523},
Volume = {{26}},
Year = {1982}}
@article{Bis-TCA-91,
Author = {R.F. Bishop},
Journal = {Theoret. Chim. Acta},
Pages = {95},
Volume = {{80}},
Year = {1991}}
@article{BlaAtt-APL-11,
Author = {X. Blase and C. Attaccalite},
Journal = {Appl. Phys. Lett.},
Pages = {171909},
Volume = {99},
Year = {2011}}
@article{BlaYouRoo-JACS-37,
Author = {F. E. Blacet and W. G. Young and J. G. Roof},
Journal = {J. Am. Chem. Soc.},
Pages = {608},
Volume = {59},
Year = {1937}}
@article{BleHesGor-JCP-13,
Author = {P. Bleiziffer and A. He{\ss}elmann and A. G\"orling},
Journal = {J. Chem. Phys.},
Pages = {084113},
Volume = {139},
Year = {2013}}
@article{BloGraBau-JACS-84,
Author = {C. E. Blom and G. Grassi and A. Bauder},
Journal = {J. Am. Chem. Soc.},
Pages = {7427},
Volume = {106},
Year = {1984}}
@incollection{BobGod-INC-77,
Address = {New York},
Author = {{F. W. Bobrowicz and W. A. Goddard III}},
Booktitle = {Methods of Electronic Structure Theory, Modern Theoretical Chemistry},
Editor = {{H. F. Schaeffer III}},
Pages = {79},
Publisher = {Plenum},
Volume = {3},
Year = {1977}}
@article{BoeHan-JCP-02,
Author = {A. Daniel Boese and Nicholas C. Handy},
Journal = {J. Chem. Phys.},
Number = {22},
Pages = {9559},
Volume = {116},
Year = {2002}}
@article{BoeMar-JCP-04,
Author = {A. Daniel Boese and Jan M. L. Martin},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {3405},
Volume = {121},
Year = {2004}}
@article{BohPin-PR-51,
Author = {D. Bohm and D. Pines},
Journal = {Phys. Rev.},
Pages = {625},
Volume = {82},
Year = {1951}}
@article{BohPin-PR-53,
Author = {D. Bohm and D. Pines},
Journal = {Phys. Rev.},
Pages = {609},
Title = {A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas},
Volume = {{92}},
Year = {1953}}
@article{Bon-CPL-84,
Author = {V. E. Bondybey},
Journal = {Chem. Phys. Lett.},
Pages = {436},
Volume = {109},
Year = {1984}}
@article{BonEng-JCP-84,
Author = {V. E. Bondybey and J. H. English},
Journal = {J. Chem. Phys.},
Pages = {568},
Volume = {80},
Year = {1984}}
@article{BooCleThoAla-JCP-11,
Author = {G. H. Booth and D. Cleland and A. J. W. Thom and A. Alavi},
Date-Modified = {2019-05-13 20:21:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {084104},
Title = {Breaking The Carbon Dimer: The Challenges Of Multiple Bond Dissociation With Full Configuration Interaction Quantum Monte Carlo Methods},
Volume = {135},
Year = {2011}}
@article{BooGruKreAla-Nat-13,
Author = {G. H. Booth and A. Gr\"uneis and G. Kresse and A. Alavi},
Journal = {Nature},
Pages = {365},
Title = {Towards an exact description of electronic wavefunctions in real solids},
Volume = {493},
Year = {2013}}
@article{BooThoAla-JCP-09,
Author = {G. H. Booth and A. J. W. Thom and A. Alavi},
Date-Modified = {2019-05-13 20:21:59 +0200},
Journal = {J. Chem. Phys.},
Number = {{5}},
Title = {{Fermion Monte Carlo Without Fixed Nodes: A Game Of Life, Death, And Annihilation In Slater Determinant Space}},
Volume = {{131}},
Year = {{2009}}}
@article{BorJorNicNac-TCA-98,
Author = {P. Borowski and K. D. Jordan and J. Nichols and P. Nachtigall},
Journal = {Theor. Chem. Acc.},
Pages = {135},
Volume = {99},
Year = {1998}}
@article{BouBenMayCaf-JCP-09,
Author = {T. Bouab\c{c}a and N. Ben Amor and D. Maynau and M. Caffarel},
Journal = {J. Chem. Phys.},
Pages = {114107},
Volume = {130},
Year = {2009}}
@article{BouBraCaf-JCP-10,
Author = {T. Bouab\c{c}a and B. Bra\"ida and M. Caffarel},
Journal = {J. Chem. Phys.},
Pages = {044111},
Title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
Volume = {133},
Year = {2010}}
@article{BouChiLegDucBlaJac-JCTC-14,
Author = {{P. Boulanger, S. Chibani, B. Le Guennic, I. Duchemin, X. Blase, and D. Jacquemin}},
Journal = {J. Chem. Theory Comput.},
Pages = {4548},
Volume = {10},
Year = {2014}}
@article{BouJacDucBla-JCTC-14,
Author = {P. Boulanger and D. Jacquemin and I. Duchemin and X. Blase},
Journal = {J. Chem. Theory Comput.},
Pages = {1212},
Volume = {10},
Year = {2014}}
@article{BowSugAld-PRB-94,
Author = {C. Bowen and G. Sugiyama and B. J. Alder},
Journal = {Phys. Rev. B},
Pages = {14838},
Volume = {{50}},
Year = {1996}}
@article{BoyCou-JPB-73,
Author = {R. J. Boyd and C. A. Coulson},
Journal = {J. Phys. B},
Pages = {782},
Volume = {6},
Year = {1973}}
@article{BoySarUga-JPB-88,
Author = {R. J. Boyd and C. Sarasola and J. M. Ugalde},
Journal = {J. Phys. B},
Pages = {2555},
Volume = {21},
Year = {1988}}
@article{BraHib-02,
Author = {B. Braida and L. Thogersen and W. Wu and P. C. Hiberty},
Journal = {J. Am. Chem. Soc.},
Pages = {11781},
Volume = {124},
Year = {2002}}
@article{BraHib-04,
Author = {B. Braida and P. C. Hiberty},
Journal = {J. Am. Chem. Soc.},
Pages = {14890},
Volume = {126},
Year = {2004}}
@article{BraHib-08,
Author = {B. Braida and P. C. Hiberty},
Journal = {J. Phys. Chem. A},
Pages = {13045},
Volume = {112},
Year = {2008}}
@article{BraTouCafUmr-JCP-11,
Author = {B. Bra\"ida and J. Toulouse and M. Caffarel and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {084108},
Title = {Quantum Monte Carlo with Jastrow-valence-bond wave functions},
Volume = {134},
Year = {2011}}
@misc{BraTouCafUmr-JJJ-XX-note2,
Note = {In our BOVB wave functions, we use different sets of orbital coefficients, but a single set of basis exponents shared by all orbital sets.}}
@misc{BraTouCafUmr-JJJ-XX-note3,
Note = {Bouab\c{c}a {\it et al.}~\cite{BouBraCaf-JCP-10} have introduced a wave function with several Jastrow factors attached to individual molecular orbitals. With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the FH molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the $\sigma$-bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation.}}
@misc{BraTouCafUmr-JJJ-XX-note,
Note = {In the condensed-matter community, ``stricly localized orbitals'' often refers to orbitals that vanish exactly at some finite distance. In the present work, ``stricly localized orbitals'' is employed in the sense usually used in the quantum chemistry community, i.e. orbitals expanded on Gaussian or Slater basis functions centered on a single atom. Thus, these orbitals vanish exactly only at infinite distance.}}
@article{BreAda-JCP-11,
Author = {E. Br\'emond and C. Adamo},
Journal = {J. Chem. Phys.},
Pages = {024106},
Volume = {135},
Year = {2011}}
@article{BreBou-PRB-96,
Author = {J. L. Bretonnet and M. Boulahbak},
Journal = {Phys. Rev. B},
Pages = {6859},
Volume = {{53}},
Year = {1996}}
@incollection{BreCepRey-INC-01,
Author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
Booktitle = {Recent Advances in Quantum Monte Carlo Methods, II},
Editor = {S. Rothstein},
Publisher = {World Scientific},
Title = {What do we know about wave function nodes?},
Year = {2001}}
@article{BreMelMor-PRA-98,
Author = {D. Bressanini and M. Mella and G. Morosi},
Journal = {Phys. Rev. A},
Pages = {1678},
Volume = {57},
Year = {1998}}
@article{BreMorTar-JCP-05,
Author = {D. Bressanini and G. Morosi and S. Tarasco},
Journal = {J. Chem. Phys.},
Pages = {204109},
Volume = {123},
Year = {2005}}
@article{BroDevLem-PRB-80,
Author = {F. Brosens and J. T. Devreese and L. F. Lemmens},
Journal = {Phys. Rev. B},
Pages = {1363},
Volume = {{21}},
Year = {1980}}
@article{BroPanSto-PRL-09,
Author = {Christian Brouder and Gianluca Panati and Gabriel Stoltz},
Journal = {Phys. Rev. Lett.},
Pages = {230401},
Volume = {103},
Year = {2009}}
@article{BroTraLopNee-JCP-07,
Author = {M. D. Brown and J. R. Trail and P. L\'opez R\'ios and R. J. Needs},
Journal = {J. Chem. Phys.},
Pages = {224110},
Title = {Energies of the first row atoms from quantum Monte Carlo},
Volume = {126},
Year = {2007}}
@article{BroYinLor-SR-13,
Author = {V. Brosco and Z.-J. Ying and J. Lorenzana},
Journal = {Sci. Rep.},
Pages = {2172},
Volume = {3},
Year = {2013}}
@article{BruHamNea-JCP-15,
Author = {F. Bruneval and S. M. Hamed and J. B. Neaton},
Journal = {J. Chem. Phys.},
Pages = {244101},
Volume = {142},
Year = {2015}}
@article{BruProKroBre-JCP-17,
Author = {Iulia Emilia Brumboiu and Georgia Prokopiou and Leeor Kronik and Barbara Brena},
Journal = {J. Chem. Phys.},
Pages = {044301},
Volume = {147},
Year = {2017}}
@phdthesis{Bru-THESIS-05,
Author = {F. Bruneval},
School = {Ecole Polytechnique},
Year = {2005}}
@article{BuiBae-MP-02,
Author = {M. A. Buijse and E. J. Baerends},
Journal = {Mol. Phys.},
Pages = {401},
Volume = {100},
Year = {2002}}
@article{BurCruLam-JCP-98,
Author = {K. Burke and F. G. Cruz and K.-C. Lam},
Journal = {J. Chem. Phys},
Pages = {8161},
Volume = {109},
Year = {1998}}
@article{BurErnPer-CPL-97,
Author = {K. Burke and M. Ernzerhof and J. P. Perdew},
Journal = {Chem. Phys. Lett.},
Pages = {115},
Volume = {265},
Year = {1997}}
@article{BurFilDol-JCP-07,
Author = {M. Burkatzki and C. Filippi and M. Dolg},
Journal = {J. Chem. Phys.},
Pages = {234105},
Volume = {126},
Year = {2007}}
@article{Bur-JCP-12,
Author = {K. Burke},
Journal = {J. Chem. Phys.},
Pages = {150901},
Title = {{Perspective on density functional theory}},
Volume = {136},
Year = {2012}}
@article{BurPerErn-JCP-98,
Author = {K. Burke and J. P. Perdew and M. Ernzerhof},
Journal = {J. Chem. Phys},
Pages = {3760},
Volume = {109},
Year = {1998}}
@article{BurPer-IJQC-95,
Author = {K. Burke and J. P. Perdew},
Journal = {Int. J. Quantum. Chem.},
Pages = {199},
Volume = {{56}},
Year = {1995}}
@article{BurPerLan-PRL-94,
Author = {K. Burke and J. P. Perdew and D. C. Langreth},
Journal = {Phys. Rev. Lett.},
Pages = {1283},
Volume = {73},
Year = {1994}}
@article{BurPerLev-PRA-96,
Author = {K. Burke and J. P. Perdew and M. Levy},
Journal = {Phys. Rev. A},
Pages = {R2915},
Volume = {53},
Year = {1996}}
@inbook{BurPerWan-INC-98,
Address = {NY},
Author = {Kieron Burke and John P. Perdew and Y. Wang},
Booktitle = {Electronic Density Functional Theory: Recent Progress and New Directions},
Date-Modified = {2013-02-12 00:16:04 +0000},
Editor = {J. F. Dobson and G. Vignale and M. P. Das},
Organization = {Plenum},
Pages = {81},
Pub-Num = {34},
Publisher = {Plenum},
Title = {Derivation of a generalized gradient approximation: The PW91 density functional},
Author = {P. J. Bygrave and N. L. Allan and F. R. Manby},
Journal = {J. Chem. Phys.},
Pages = {164102},
Volume = {137},
Year = {2012}}
@article{BylKle-PRB-90,
Author = {D. M. Bylander and L. Kleinman},
Journal = {Phys. Rev. B},
Pages = {7868},
Volume = {41},
Year = {1990}}
@article{ByrCotMon-JCP-11,
Author = {{J. N. Byrd, R. C\^ot\'e, and J. A. Montgomery, Jr}},
Journal = {J. Chem. Phys.},
Pages = {244307},
Volume = {135},
Year = {2011}}
@article{BytRue-JCP-05,
Author = {L. Bytautas and K. Ruedenberg},
Journal = {J. Chem. Phys.},
Pages = {154110},
Volume = {122},
Year = {2005}}
@misc{BytRue-JCP-05-note,
Note = {Note that this estimate of the exact well depth differs from the one used in Ref.~\onlinecite{UmrTouFilSorHeg-JJJ-XX} where we used instead the scalar-relativistic, valence-corrected estimate of Ref.~\onlinecite{BytRue-JCP-05} since calculations were performed with a relativistic pseudopotential.}}
@article{CadWah-ADNDT-74,
Author = {P. E. Cade and A. C. Wahl},
Journal = {At. Data Nucl. Data Tables},
Pages = {340},
Volume = {13},
Year = {1974}}
@article{Caf-ActNum-98,
Author = {R. E. Caflisch},
Journal = {Acta Numerica},
Pages = {1},
Title = {{Monte Carlo and quasi-Monte Carlo methods}},
Volume = {1998},
Year = {1998}}
@article{CafCla-JCP-88,
Author = {M. Caffarel and P. Claverie},
Doi = {10.1063/1.454228},
Journal = {J. Chem. Phys.},
Keywords = {QUANTUM STATISTICAL MECHANICS; MONTE CARLO METHOD; FERMIONS; FEYNMAN PATH INTEGRAL; SCHROEDINGER EQUATION},
Number = {2},
Pages = {1100-1109},
Publisher = {AIP},
Title = {{Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman--Kac formula. II. Applications to simple systems}},
Volume = {88},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1063/1.454228}}
@article{CaiRei-JCP-00,
Author = {Z.-L. Cai and J. R. Reimers},
Journal = {J. Chem. Phys.},
Pages = {527},
Volume = {112},
Year = {2000}}
@article{CaiZanKitKocKreScr-PRA-05,
Author = {J. Caillat and J. Zanghellini and M. Kitzler and O. Koch and W. Kreuzer and A. Scrinzi},
Journal = {Phys. Rev. A},
Pages = {012712},
Volume = {71},
Year = {2005}}
@article{CalSor-PRB-98,
Author = {{M. Calandra Buonaura and S. Sorella}},
Journal = {Phys. Rev. B},
Pages = {11446},
Title = {{Numerical study of the two-dimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers}},
Volume = {57},
Year = {1998}}
@article{CanBoyTha-JCP-93,
Author = {N. M. Cann and R. J. Boyd and A. J. Thakkar},
Journal = {J. Chem. Phys.},
Pages = {7132},
Volume = {98},
Year = {1993}}
@article{CanMou-NL-14,
Author = {Eric Canc\`es and Nahia Mourad},
Journal = {Nonlinearity},
Number = {9},
Pages = {1999},
Title = {A mathematical perspective on density functional perturbation theory},
Volume = {27},
Year = {2014}}
@article{CanPer-JCP-08,
Author = {E. Canc\`es and K. Pernal},
Journal = {J. Chem. Phys.},
Pages = {134108},
Title = {{Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations}},
Volume = {128},
Year = {2008}}
@article{CapNalPar-JCP-82,
Author = {Joseph F. Capitani and Roman F. Nalewajski and Robert G. Parr},
Booktitle = {Recent Advances in Density Functional Methods, Part I},
Editor = {D. P. Chong},
Pages = {155},
Publisher = {World Scientific},
Year = {1995}}
@article{CasJamCasSal-JCP-98,
Author = {M. E. Casida and C. Jamorski and K. C. Casida and D. R. Salahub},
Journal = {J. Chem. Phys.},
Pages = {4439},
Volume = {108},
Year = {1998}}
@article{Cas-JCP-05,
Author = {M. E. Casida},
Journal = {J. Chem. Phys.},
Pages = {054111},
Volume = {122},
Year = {2005}}
@article{Cas-JCP-18,
Author = {D. Casanova},
Journal = {J. Chem. Phys.},
Pages = {124118},
Volume = {148},
Year = {2018}}
@article{Cas-JMS-09,
Author = {M. E. Casida},
Journal = {J. Mol. Struct.: THEOCHEM},
Pages = {3},
Volume = {914},
Year = {2009}}
@article{CasMelRap-JCP-03,
Author = {M. Casalegno and M. Mella and A. M. Rappe},
Journal = {J. Chem. Phys.},
Pages = {7193},
Volume = {118},
Year = {2003}}
@article{CasPol-PR-48,
Author = {H. B. G. Casimir and D. Polder},
Journal = {Phys. Rev.},
Pages = {360},
Volume = {73},
Year = {1948}}
@article{Cas-PRA-95,
Author = {M. E. Casida},
Journal = {Phys. Rev. A},
Pages = {2005},
Volume = {51},
Year = {1995}}
@article{Cas-PRB-99,
Author = {M. E. Casida},
Journal = {Phys. Rev. B},
Pages = {4694},
Volume = {59},
Year = {1999}}
@article{CasSal-JCP-00,
Author = {M. E. Casida and D. R. Salahub},
Journal = {J. Chem. Phys.},
Pages = {8918},
Volume = {113},
Year = {2000}}
@article{CasSor-JCP-03,
Author = {M. Casula and S. Sorella},
Journal = {J. Chem. Phys.},
Pages = {6500},
Volume = {119},
Year = {2003}}
@article{CatPicSamVan-PRB-96,
Author = {{F. Catara, G. Piccitto, M. Sambataro, and N. Van Giai}},
Journal = {Phys. Rev. B},
Pages = {17536},
Volume = {54},
Year = {1996}}
@article{CemSonMoGao-JCTC-09,
Author = {A. Cembram and L. Song and Y. Mo and J. Gao},
Journal = {J. Chem. Theory Comput.},
Pages = {2702},
Volume = {5},
Year = {2009}}
@article{CepAld-PRL-80,
Author = {D. M. Ceperley and B. J. Alder},
Journal = {Phys. Rev. Lett.},
Pages = {566},
Volume = {45},
Year = {1980}}
@article{CepBer-JCP-88,
Author = {D. M. Ceperley and B. Bernu},
Journal = {J. Chem. Phys.},
Pages = {6316},
Volume = {89},
Year = {1988}}
@article{CepCheKal-PRB-77,
Author = {D. Ceperley and G. V. Chester and M. H. Kalos},
Journal = {Phys. Rev. B},
Pages = {3081},
Title = {{Monte Carlo simulation of a many-fermion study}},
Volume = {{16}},
Year = {1977}}
@article{Cep-JSP-86,
Author = {D. M. Ceperley},
Journal = {J. Stat. Phys.},
Pages = {815},
Volume = {43},
Year = {1986}}
@article{Cep-JSP-91,
Author = {D. M. Ceperley},
Journal = {J. Stat. Phys.},
Pages = {1237},
Title = {{Fermion nodes}},
Volume = {63},
Year = {1991}}
@incollection{CepKal-INC-79,
Address = {Berlin},
Author = {D. M. Ceperley and M. H. Kalos},
Booktitle = {Monte Carlo Methods in Statistical Physics},
Editor = {K. Binder},
Pages = {145-194},
Publisher = {Springer},
Title = {Quantum Many-Body Problem},
Year = {1979}}
@article{CerHob-PCCP-05,
Author = {J. {\v C}ern{\'y} and P. Hobza},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {1624},
Volume = {7},
Year = {2005}}
@article{ChaCio-JCP-94,
Author = {M. Challacombe and J. Cioslowski},
Journal = {J. Chem. Phys.},
Pages = {464},
Volume = {100},
Year = {1994}}
@article{ChaGor-JCP-09,
Author = {jeng-Da Chai and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {174105},
Title = {Long-range corrected double-hybrid density functinals},
Volume = {131},
Year = {2009}}
@article{ChaGre-JCP-72,
Author = {T. C. Chang and F. Grein},
Journal = {J. Chem. Phys.},
Pages = {5270},
Volume = {57},
Year = {1972}}
@article{ChaGwaDavParFro-PRA-93,
Author = {S. J. Chakravorty and S. R. Gwaltney and E. R. Davidson and F. A. Parpia and C. Froese Fischer},
Journal = {Phys. Rev. A},
Pages = {3649},
Title = {Ground-state correlation energies for atomic ions with 3 to 18 electrons},
Volume = {{47}},
Year = {1993}}
@article{ChaHan-PRA-99,
Author = {G. Kin-Lic Chan and N. C. Handy},
Journal = {Phys. Rev. A},
Pages = {3075},
Title = {Optimized Lieb-Oxford bound for the exchange-correlation energy},
Volume = {{59}},
Year = {1999}}
@article{ChaHea-JCP-08,
Author = {J.-D. Chai and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {084106},
Volume = {128},
Year = {2008}}
@article{ChaHea-JCP-09,
Author = {J. Chai and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {174105},
Volume = {131},
Year = {2009}}
@article{ChaJacAdaStoLei-JCP-10,
Author = {Sylvain Chabbal and Denis Jacquemin and Carlo Adamo and Hermann Stoll and Thierry Leininger},
Journal = {J. Chem. Phys.},
Pages = {151104},
Volume = {133},
Year = {2010}}
@article{Cha-JCP-12,
Author = {J.-D. Chai},
Journal = {J. Chem. Phys.},
Pages = {154104},
Title = {Density functional theory with fractional orbital occupations},
Volume = {136},
Year = {2012}}
@article{Cha-JCP-99,
Author = {G. K.-L. Chan},
Journal = {J. Chem. Phys.},
Pages = {4710},
Volume = {110},
Year = {1999}}
@article{ChaMao-CPL-12,
Author = {Jeng-Da Chai and Shan-Ping Mao},
Journal = {Chem. Phys. Lett.},
Pages = {121},
Volume = {538},
Year = {2012}}
@misc{Cha-PROG-XX,
Note = {CHAMP, a quantum Monte Carlo program written by C. J. Umrigar, C. Filippi and J. Toulouse, \url{http://pages.physics.cornell.edu/~cyrus/champ.html}}}
@article{ChaStoWerLei-MP-10,
Author = {Sylvain Chabbal and Hermann Stoll and Hans-Joachim Werner and Thierry Leininger},
Journal = {Mol. Phys.},
Pages = {3373},
Volume = {108},
Year = {2010}}
@article{CheMusAngRei-CPL-12,
Author = {E. Chermak and B. Mussard and J. G. \'Angy\'an and P. Reinhardt},
Journal = {Chem. Phys. Lett.},
Pages = {162},
Volume = {550},
Year = {2012}}
@article{ChenWu-JPCA-09,
Author = {Z. Chen and J. Song and S. Shaik and P. C. Hiberty and W. Wu},
Journal = {J. Phys. Chem. A},
Pages = {11560},
Volume = {113},
Year = {2009}}
@article{ChuChe-JCC-11,
Author = {Y.-Y. Chuang and S.-M. Chen},
Journal = {J. Comput. Chem.},
Pages = {1671},
Volume = {32},
Year = {2011}}
@article{ChuDal-JCP-04,
Author = {X. Chu and A. Dalgarno},
Journal = {J. Chem. Phys.},
Pages = {4083},
Volume = {121},
Year = {2004}}
@article{CioLiu-JCP-96a,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {4151},
Volume = {105},
Year = {1996}}
@article{CioLiu-JCP-96b,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {8187},
Volume = {105},
Year = {1996}}
@article{CioLiu-JCP-98,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {8225},
Volume = {109},
Year = {1998}}
@article{CioLiu-JCP-99,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {1882},
Volume = {110},
Year = {1999}}
@article{CioSteTanUmr-JCP-95,
Author = {Jerzy Cioslowski and Boris B. Stefanov and Agnes Tan and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {6093},
Volume = {103},
Year = {1995}}
@article{CizPal-JCP-67,
Author = {J. {\v C}i{\v z}ek and J. Paldus},
Journal = {J. Chem. Phys.},
Pages = {3976},
Volume = {47},
Year = {1967}}
@article{CizPal-JCP-70,
Author = {J. {\v C}i{\v z}ek and J. Paldus},
Journal = {J. Chem. Phys.},
Pages = {821},
Volume = {53},
Year = {1970}}
@article{CizPal-PRA-71,
Author = {J. {\v C}i{\v z}ek and J. Paldus},
Journal = {Phys. Rev. A},
Pages = {525},
Volume = {3},
Year = {1971}}
@incollection{Cla-INC-79,
Address = {Oxford},
Author = {J.W. Clark},
Booktitle = {Progress in Nuclear and Particle Physics Vol. 2},
Editor = {D. H. Wilkinson},
Pages = {89},
Publisher = {Pergamon},
Title = {Variational Theory of Nuclear Matter},
Year = {1979}}
@article{ClaMorMcmKimScu-JCP-11,
Author = {B. K. Clark and M. A. Morales and J. McMinis and J. Kim and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {244105},
Title = {{Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm}},
Volume = {135},
Year = {2011}}
@article{CleRoe-ADNDT-74,
Author = {E. Clementi and C. Roetti},
Journal = {At. Data Nucl. Data Tables},
Pages = {177},
Volume = {14},
Year = {1974}}
@article{CleVei-JCP-66,
Author = {E. Clementi and A. Veillard},
Journal = {J. Chem. Phys.},
Pages = {3050},
Volume = {{44}},
Year = {1966}}
@article{CocAssLupTou-JCP-17,
Author = {E. Coccia and R. Assaraf and E. Luppi and J. Toulouse},
Doi = {10.1063/1.4991563},
Journal = {J. Chem. Phys.},
Pages = {014106},
Title = {Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4991563}}
@article{CocCheBarSorGui-JCTC-12,
Author = {E. Coccia and O. Chernomor and M. Barborini and S. Sorella and L. Guidoni},
Journal = {J. Chem. Theory Comput.},
Pages = {1952},
Title = {Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne},
Volume = {8},
Year = {2012}}
@article{CocDra-PRB-15,
Author = {C. Cocchi and C. Draxl},
Journal = {Phys. Rev. B},
Pages = {205126},
Volume = {92},
Year = {2015}}
@article{CocMusLabCaiTaiTouLup-IJQC-16,
Author = {E. Coccia and B. Mussard and M. Labeye and J. Caillat and R. Ta\"{\i}eb and J. Toulouse and E. Luppi},
Doi = {10.1002/qua.25146},
Journal = {Int. J. Quantum Chem.},
Pages = {1120-1131},
Title = {Gaussian continuum basis functions for calculating high-harmonic generation spectra},
Volume = {116},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.25146}}
@article{CohMorYan-CR-12,
Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang},
Journal = {Chem. Rev.},
Pages = {289},
Title = {Challenges for Density Functional Theory},
Volume = {112},
Year = {2012}}
@article{CohMorYan-JCP-07b,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {034101},
Volume = {127},
Year = {2007}}
@article{CohMorYan-JCP-07,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {191109},
Volume = {126},
Year = {2007}}
@article{CohMorYan-JCP-08,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {121104},
Volume = {129},
Year = {2008}}
@article{CohMorYan-JCTC-09,
Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang},
Journal = {J. Chem. Theory Comput.},
Pages = {786},
Volume = {5},
Year = {2009}}
@article{CohMorYan-PRB-08,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {Phys. Rev. B},
Pages = {115123},
Volume = {77},
Year = {2008}}
@article{CohMorYan-SCI-08,
Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang},
Journal = {Science},
Pages = {792},
Volume = {321},
Year = {2008}}
@misc{Col-ARX-06,
Author = {F. Colonna},
Note = {\url{http://arxiv.org/abs/cs/0601035v1}}}
@article{Col-IJQC-67,
Author = {A. J. Coleman},
Journal = {Int. J. Quantum. Chem.},
Pages = {457},
Volume = {1},
Year = {1967}}
@article{ColJolPoiAngJan-CPC-94,
Author = {F. Colonna and L.-H. Jolly and R. A. Poirier and J. G. \'Angy\'an and G. Jansen},
Journal = {Comp. Phys. Comm.},
Pages = {293},
Volume = {81},
Year = {1994}}
@article{ColMaySav-JJJ-XX,
Author = {F. Colonna and D. Maynau and A. Savin},
Journal = {???},
Volume = {{}}}
@article{ColMaySav-PRA-03,
Author = {F. Colonna and D. Maynau and A. Savin},
Journal = {Phys. Rev. A},
Number = {1},
Pages = {012505},
Publisher = {APS},
Title = {Correlation energy per particle from the coupling-constant integration},
Volume = {68},
Year = {2003}}
@article{ColSal-JCP-83,
Author = {Renato Colle and Oriano Salvetti},
Journal = {J. Chem. Phys.},
Pages = {1404},
Title = {A general method for approximating the electronic correlation energy in molecules and solids},
Volume = {79},
Year = {1983}}
@article{ColSal-JCP-90,
Author = {Renato Colle and Oriano Salvetti},
Journal = {J. Chem. Phys.},
Page = {534},
Volume = {93},
Year = {1990}}
@article{ColSal-TCA-75,
Author = {R. Colle and O. Salvetti},
Journal = {Theor. Chim. Acta},
Pages = {329},
Volume = {37},
Year = {1975}}
@article{ColSal-TCA-79,
Author = {R. Colle and O. Salvetti},
Journal = {Theor. Chim. Acta},
Pages = {55},
Volume = {53},
Year = {1979}}
@article{ColSav-JCP-99,
Author = {F. Colonna and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {2828},
Title = {Correlation energies for some two- and four-electron systems along thhe adiabatic connection in density functional theory},
Volume = {{110}},
Year = {1999}}
@book{ColYuk-BOOK-00,
Address = {New York},
Author = {A. J. Coleman and V. I. Yukalov},
Publisher = {Springer-Verlag},
Title = {Reduced Density Matrices: Coulson's Challenge},
Year = {2000}}
@article{Con-JCP-64,
Author = {H. Conroy},
Journal = {J. Chem. Phys.},
Pages = {1331},
Title = {{Molecular Schr\"odinger equation. II. Monte Carlo evaluation of integrals}},
Volume = {{41}},
Year = {1964}}
@article{CooGerRai-CR-91,
Author = {D. L. Cooper and J. Gerratt and M. Raimondi},
Journal = {Chem. Rev.},
Pages = {929},
Volume = {91},
Year = {1991}}
@book{Coo-INC-02,
Editor = {D. L. Cooper},
Publisher = {Elsevier},
Title = {Valence Bond Theory},
Year = {2002}}
@article{CooPou-TCA-77,
Author = {I. L. Cooper and C. N. M. Pounder},
Journal = {Theoret. Chim. Acta},
Pages = {51},
Volume = {47},
Year = {1978}}
@article{CorDelOniPal-PRB-98,
Author = {Massimiliano Corradini and Rodolfo Del Sole and Giovanni Onida and and Maurizia Palummo},
Journal = {Phys. Rev. B},
Pages = {14569},
Volume = {{57}},
Year = {1998}}
@article{CorFraTeaFro-MP-13,
Author = {Y. Cornaton and O. Franck and A. M. Teale and E. Fromager},
Journal = {Mol. Phys.},
Pages = {1275},
Title = {Analysis of double-hybrid density functionals along the adiabatic connection},
Volume = {111},
Year = {2013}}
@misc{CorFro-ARX-13,
Author = {Yann Cornaton and Emmanuel Fromager},
Note = {\url{http://fr.arxiv.org/abs/1312.0409}}}
@article{CorFro-IJQC-14,
Author = {Y. Cornaton and E. Fromager},
Journal = {Int. J. Quantum Chem.},
Pages = {1199},
Volume = {114},
Year = {2014}}
@article{CorJouIpaCasFilVel-JCP-07,
Author = {F. Cordova and L. Joubert Doriol and A. Ipatov and M. E. Casida and C. Filippi and A. Vela},
Journal = {J. Chem. Phys.},
Pages = {164111},
Volume = {127},
Year = {2007}}
@article{CorStoJenFro-PRA-13,
Author = {Y. Cornaton and A. Stoyanova and H. J. Aa. Jensen and E. Fromager},
Journal = {Phys. Rev. A},
Pages = {022516},
Volume = {88},
Year = {2013}}
@article{CouNei-PPSL-61,
Author = {C. A. Coulson and A. H. Neilson},
Journal = {Proc. Phys. Soc. London},
Pages = {831},
Volume = {78},
Year = {1961}}
@article{Cre-MP-01,
Author = {D. Cremer},
Journal = {Mol. Phys.},
Pages = {1899},
Title = {Density functional theory: coverage of dynamic and non-dynamic electron correlation effects},
Volume = {99},
Year = {2001}}
@article{Cre-WIRES-11,
Author = {D. Cremer},
Journal = {WIREs Comput. Mol. Sci.},
Note = {doi: 10.1002/wcms.58},
Pages = {509},
Title = {M{\o}ller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms},
Volume = {1},
Year = {2011}}
@article{CruLamBur-JPCA-98,
Author = {Federico G. Cruz and Kin-Chung Lam and Kieron Burke},
Journal = {J. Phys. Chem. A},
Pages = {4911},
Volume = {102},
Year = {1998}}
@misc{Crystalweb-PROG-XX,
Note = {\url{http://www.crystal.unito.it}},
Title = {CRYSTAL, a general-purpose program for the study of crystalline solids}}
@incollection{CsaTayYar-INC-71,
Author = {GY. Csanak and H.S. Taylor and Robert Yaris},
Doi = {10.1016/S0065-2199(08)60363-2},
Editor = {D.R. Bates and Immanuel Esterman},
Issn = {0065-2199},
Pages = {287},
Publisher = {Academic Press},
Series = {Adv. At. Mol. Phys.},
Title = {Green's Function Technique in Atomic and Molecular Physics},
Author = {Yao Cui and Ireneusz W. Bulik and Carlos A. Jim\'enez-Hoyos and Thomas M. Henderson and Gustavo E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {154107},
Volume = {139},
Year = {2013}}
@article{CuiYan-MP-10,
Author = {G. Cui and W. Yang},
Journal = {Mol. Phys.},
Pages = {2745},
Volume = {108},
Year = {2010}}
@article{CurRagRedPop-JCP-97,
Author = {L. A. Curtiss and K. Raghavachari and P. C. Redfern and J. A. Pople},
Journal = {J. Chem. Phys.},
Pages = {1063},
Volume = {106},
Year = {1997}}
@article{CurRagTruPop-JCP-91,
Author = {L. A. Curtiss and K. Raghavachari and G. W. Trucks and J. A. Pople},
Date-Modified = {2019-05-13 20:55:45 +0200},
Doi = {10.1063/1.460205},
Journal = {J. Chem. Phys.},
Pages = {7221},
Title = {Gaussian2 Theory For Molecular Energies Of First And Secondrow Compounds},
Volume = {94},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1063/1.460205}}
@article{DahLeeBar-IJQC-05,
Author = {Nils Erik Dahlen and Robert Van Leeuwen and Ulf Von Barth},
Doi = {10.1002/qua.20306},
Journal = {Int. J. Quantum Chem.},
Pages = {512-519},
Title = {Variational energy functionals of the Green function tested on molecules},
Volume = {101},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.20306}}
@article{DahLeeBar-PRA-06,
Author = {Nils Erik Dahlen and Robert van Leeuwen and Ulf von Barth},
Journal = {Phys. Rev. A},
Pages = {012511},
Volume = {73},
Year = {2006}}
@article{DahLee-PRL-07,
Author = {{N. E. Dahlen and R. van Leeuwen}},
Journal = {Phys. Rev. Lett.},
Pages = {153004},
Volume = {98},
Year = {2007}}
@article{Dal-CPL-79,
Author = {E. Dalgaard},
Journal = {Chem. Phys. Lett.},
Pages = {559},
Volume = {65},
Year = {1979}}
@article{DalJor-JCP-78,
Author = {E. Dalgaard and P. J{\o}rgensen},
Journal = {J. Chem. Phys.},
Pages = {3833},
Volume = {{69}},
Year = {1978}}
@misc{Dal-PROG-01,
Author = {T. Helgaker and H. J. Aa. Jensen and P. Jorgensen and J. Olsen and K. Ruud and H. Agren and A. A. Auer and K. L. Bak and V. Bakken and O. Christiansen and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and H. Hettema and D. Jonsson and S. Kirpekar and R. Kobayashi and H. Koch and K.V. Mikkelsen and P. Norman and M.J. Packer and T. B. Pedersen and T. A. Ruden and A. Sanchez and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras},
Title = {DALTON, a molecular electronic structure program, Release 1.2 (2001)}}
@misc{Dal-PROG-11,
Author = {C. Angeli and K. L. Bak and V. Bakken and O. Christiansen and R. Cimiraglia and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and L. Ferrighi and L. Frediani and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and T. Helgaker and H. Hettema and B. Jansik and H. J. Aa. Jensen and D. Jonsson and P. J\{\o}rgensen and S. Kirpekar and W. Klopper and S. Knecht and R. Kobayashi and J. Kongsted and H. Koch and A. Ligabue and O. B. Lutn{\ae}s and K. V. Mikkelsen and C. B. Nielsen and P. Norman and J. Olsen and A. Osted and M. J. Packer and T. B. Pedersen and Z. Rinkevicius and E. Rudberg and T. A. Ruden and K. Ruud and P. Salek and C. C. M. Samson and A. Sanchez de Meras and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and A. H. Steindal and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras and D. J. Wilson and H.{\AA}gren},
Title = {DALTON, a molecular electronic structure program, Release DALTON2011 (2011), see http://daltonprogram.org}}
@misc{Dalshort-PROG-11,
Title = {DALTON, a molecular electronic structure program, Release Dalton2011 (2011), see \url{http://daltonprogram.org}}}
@misc{Dalshort-PROG-13,
Title = {{DALTON, a molecular electronic structure program, Release DALTON2013.0 (2013), see http://daltonprogram.org}}}
@article{Dalton-WIRES-13,
Author = {{K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, et al.}},
Journal = {WIREs Comput. Mol. Sci.},
Note = {doi: 10.1002/wcms.1172},
Title = {The Dalton quantum chemistry program system},
Year = {2013}}
@article{DanVos-PR-60,
Author = {E. Daniel and S. H. Vosko},
Journal = {Phys. Rev.},
Pages = {2041},
Volume = {{120}},
Year = {1960}}
@article{DatDev-PJP-88,
Author = {S. N. Datta and G. Devaiah},
Journal = {Pramana},
Pages = {387},
Volume = {30},
Year = {1988}}
@article{Dau-CPL-74,
Author = {J.-P. Daudey},
Journal = {Chem. Phys. Lett.},
Pages = {574},
Volume = {24},
Year = {1974}}
@book{Dav-BOOK-76,
Address = {New York},
Author = {E. R. Davidson},
Publisher = {Academic Press},
Title = {Reduced Density Matrices in Quantum Chemistry},
Year = {1976}}
@article{DavGriSto-JCP-72,
Author = {B. Davies and R. Grimm and R. G. Storer},
Journal = {J. Chem. Phys.},
Pages = {538-544},
Volume = {9},
Year = {1972}}
@article{DavHagChaMeiFro-PRA-91,
Author = {E. R. Davidson and S. A. Hagstrom and S. J. Chakravorty and V. Meiser Umar and C. Froese Fischer},
Journal = {Phys. Rev. A},
Pages = {7071},
Title = {Ground-state correlation energies for two- to ten-electron atomic ions},
Volume = {{44}},
Year = {1991}}
@article{Dav-IJQC-98,
Author = {E. R. Davidson},
Journal = {Int. J. Quantum. Chem.},
Pages = {241},
Title = {How Robust is Present-Day DFT},
Volume = {{69}},
Year = {1998}}
@article{DavPolAsgTos-PRB-02,
Author = {B. Davoudi and M. Polini and R. Asgari and M. P. Tosi},
Journal = {Phys. Rev. B},
Pages = {075110},
Title = {Self-consistent Overhauser model for the pair distribution function of an electron gas in dimensionalities D=3 and D=2},
Volume = {{66}},
Year = {2002}}
@article{DelGor-JCP-01,
Author = {{F. Della Sala and A. G\"orling}},
Journal = {J. Chem. Phys.},
Pages = {5718},
Volume = {115},
Year = {2001}}
@article{DerPorBab-ADNDT-10,
Author = {A. Derevianko and S. G. Porsev and J. F. Babb},
Journal = {At. Data Nucl. Data Tables},
Pages = {323},
Volume = {96},
Year = {2010}}
@article{DevBroLem-PRB-80,
Author = {J. T. Devreese and F. Brosens and L. F. Lemmens},
Journal = {Phys. Rev. B},
Pages = {1349},
Volume = {{21}},
Year = {1980}}
@article{DewKel-JCE-71,
Author = {M. J. S. Dewar and J. Kelemen},
Journal = {J. Chem. Educ.},
Pages = {494},
Volume = {48},
Year = {1971}}
@article{DeyPetWil-JPCA-07,
Author = {Nathan J. DeYonker and Kirk A. Peterson and Angela K. Wilson},
Journal = {J. Phys. Chem. A},
Pages = {11383},
Volume = {111},
Year = {2007}}
@article{Die-PRA-08,
Author = {D. J. Diestler},
Journal = {Phys. Rev. A},
Pages = {033814},
Volume = {78},
Year = {2008}}
@article{DioRydSchLan-PRL-04,
Author = {M. Dion and H. Rydberg and E. Schr\"oder and D. C. Langreth and B. I. Lundqvist},
Journal = {Phys. Rev. Lett.},
Pages = {246401},
Volume = {92},
Year = {2004}}
@article{Dir-PCPRS-30,
Author = {P. A. M. Dirac},
Journal = {Proc. Cambridge Phil. Soc.},
Pages = {376},
Volume = {26},
Year = {1930}}
@article{DisLilTka-PNAS-12,
Author = {DiStasio, Robert A. and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre},
Doi = {10.1073/pnas.1208121109},
Journal = {Proc. Natl. Acad. Sci.},
Number = {37},
Pages = {14791-14795},
Title = {Collective many-body van der Waals interactions in molecular systems},
Author = {J F. Dobson and K. McLennan and A. Rubio and J. Wang and T. Gould and H. M. Le and B. P. Dinte},
Journal = {Aust. J. Chem.},
Pages = {513},
Volume = {54},
Year = {2001}}
@article{DobWanDinMclLe-IJQC-05,
Author = {J. F. Dobson and J. Wang and B. P. Dinte and K. McLennan and H. M. Le},
Journal = {Int. J. Quantum. Chem.},
Pages = {579},
Volume = {101},
Year = {2005}}
@article{DobWan-PRB-00,
Author = {J. F. Dobson and J. Wang},
Journal = {Phys. Rev. B},
Pages = {10038},
Volume = {62},
Year = {2000}}
@article{DolEstSer-JFA-00,
Author = {J. Dolbeault and M. J. Esteban and E. S\'er\'e},
Journal = {J. Funct. Anal.},
Pages = {208},
Volume = {174},
Year = {2000}}
@article{DolKno-JCSFT-97,
Author = {N. L. Doltsinis and P. J. Knowles},
Journal = {J. Chem. Soc., Faraday Trans.},
Pages = {2025},
Volume = {93},
Year = {1997}}
@article{DomBraLes-JPCA-08,
Author = {{D. Domin, B. Braida and W. A. Lester, Jr.}},
Journal = {J. Chem. Phys. A},
Pages = {8964},
Volume = {112},
Year = {2008}}
@article{DomMulDalLisDieKla-TCA-04,
Author = {{S. A. do Monte, T. M\"uller, M. Dallos, H. Lischka, M. Diedenhofen, and A. Klamt}},
Journal = {Theor. Chem. Acc.},
Pages = {78},
Volume = {111},
Year = {2004}}
@article{DomTayGil-JPC-96,
Author = {Jeremy P. Dombroski and Stephen W. Taylor and Peter M. W. Gill},
Journal = {J. Phys. Chem.},
Pages = {6272},
Volume = {100},
Year = {1996}}
@article{DouRabLoo-JCP-55,
Author = {J. E. Douglas and B. S. Rabinovitch and F. S. Looney},
Journal = {J. Chem. Phys.},
Pages = {315},
Title = {Kinetics of the Thermal Cis-Trans Isomerization of Dideuteroethylene},
Volume = {23},
Year = {1955}}
@article{Dra-JPB-81,
Author = {R. J. Drachman},
Journal = {J. Phys. B},
Pages = {2733},
Volume = {14},
Year = {1981}}
@book{DreGro-BOOK-90,
Address = {Berlin},
Author = {R. M. Dreizler and E. K. U. Gross},
Publisher = {Springer-Verlag},
Title = {Density Functional Theory},
Year = {1990}}
@article{DreKin-JCP-94,
Author = {P. R. Dressel and F. W. King},
Journal = {J. Chem. Phys.},
Pages = {7515},
Volume = {100},
Year = {1994}}
@article{DreWeiHea-JCP-03,
Author = {A. Dreuw and J. L. Weisman and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {2943},
Volume = {119},
Year = {2003}}
@article{DruWilNeeGal-PRL-05,
Author = {N. D. Drummond and A. J. Williamson and R. J. Needs and G. Galli},
Journal = {Phys. Rev. Lett.},
Pages = {096801},
Volume = {95},
Year = {2005}}
@misc{DubEliVisBasSau-JJJ-XX,
Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue},
Note = {unpublished}}
@misc{DubEliVisBasSau-JJJ-XX_fr,
Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue},
Note = {non publi{\'e}}}
@article{DucBla-PRB-13,
Author = {I. Duchemin and X. Blase},
Journal = {Phys. Rev. B},
Pages = {245412},
Volume = {87},
Year = {2013}}
@article{DucDeuBla-PRL-12,
Author = {I. Duchemin and T. Deutsch and X. Blase},
Journal = {Phys. Rev. Lett.},
Pages = {167801},
Volume = {109},
Year = {2012}}
@article{DucDie-JCP-94,
Author = {W. Duch and G. H. F. Diercksen},
Journal = {J. Chem. Phys.},
Pages = {3018},
Volume = {101},
Year = {1994}}
@article{Dun-JCP-89,
Author = {Thom H. Dunning},
Journal = {J. Chem. Phys.},
Pages = {1007},
Title = {Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen},
Volume = {90},
Year = {1989}}
@article{DunMei-JCP-83,
Author = {B. I. Dunlap and W. N. Mei},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {4997},
Title = {Basis set effects on spectroscopic constants for C[sub 2] and Si[sub 2] and the symmetry dilemma in the X alpha model},
Volume = {78},
Year = {1983}}
@article{DupRysKin-JCP-76,
Author = {Michel Dupuis and John Rys and Harry F. King},
Journal = {The Journal of Chemical Physics},
Number = {1},
Pages = {111-116},
Publisher = {AIP},
Title = {Evaluation of molecular integrals over Gaussian basis functions},
Volume = {65},
Year = {1976}}
@phdthesis{Dwy-THESIS-11,
Address = {Durham},
Author = {A. D. Dwyer},
School = {Durham University},
Title = {Weak interactions and excited states from Coulomb-attenuated DFT},
Type = {{PhD thesis}},
Year = {2011}}
@article{EckPulWer-JCC-97,
Author = {F. Eckert and P. Pulay and H.-J. Werner},
Journal = {J. Comput. Chem.},
Pages = {1473},
Volume = {18},
Year = {1997}}
@article{EggWeiRefShaDauBaeKumNeaZojKro-JCTC-14,
Author = {D. A. Egger and S. Weissman and S. Refaely-Abramson and S. Sharifzadeh and M. Dauth and R. Baer and S. K\"ummel and J. B. Neaton and E. Zojer and L. Kronik},
Journal = {J. Chem. Theory Comput.},
Pages = {1934},
Volume = {10},
Year = {2014}}
@article{EisLon-ZP-30,
Author = {R. Eisenschitz and F. London},
Journal = {Z. Physik},
Pages = {491},
Volume = {60},
Year = {1930}}
@incollection{EllFurBur-INC-09,
Address = {NJ},
Author = {Elliott, Peter and Furche, Filipp and Kieron Burke},
Booktitle = {Reviews in Computational Chemistry},
Editor = {K. B. Lipkowitz and T. R. Cundari},
Pages = {91-165},
Publisher = {Wiley, Hoboken},
Title = {Excited states from time-dependent density functional theory},
Year = {2009}}
@article{EllGolCanMai-CP-11,
Author = {P. Elliot and S. Goldson and C. Canahui and N. T. Maitra},
Journal = {Chem. Phys.},
Pages = {110},
Title = {{Perspectives on double-excitations in TDDFT}},
Volume = {391},
Year = {2011}}
@article{Ell-JPB-77,
Author = {D. E. Ellis},
Journal = {J. Phys. B,},
Volume = {10},
Year = {1977}}
@article{ElsHobFraSuhKax-JCP-01,
Author = {M. Elstner and P. Hobza and T. Frauenheim and S. Suhai and E. Kaxiras},
Journal = {J. Chem. Phys.},
Pages = {5149},
Volume = {114},
Year = {2001}}
@article{EmaGarRamLopFerMeiPal-JCC-03,
Author = {{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner and J. Paldus}},
Journal = {J. Comput. Chem.},
Pages = {859},
Volume = {24},
Year = {2003}}
@article{EmaGarRamLopFerMeiPal-JCC-03_fr,
Author = {{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner et J. Paldus}},
Journal = {J. Comput. Chem.},
Pages = {859},
Volume = {24},
Year = {2003}}
@article{EngBon-IJMPB-01,
Author = {E. Engel and A. F. Bonetti},
Journal = {Int. J. Mod. Phys. B},
Pages = {1703},
Volume = {15},
Year = {2001}}
@article{EngDre-JCC-99,
Author = {E. Engel and R. M. Dreizler},
Journal = {J. Comput. Chem.},
Pages = {31},
Volume = {20},
Year = {1999}}
@incollection{EngDre-TCC-96,
Address = {Berlin},
Author = {E. Engel and R. M. Drezler},
Booktitle = {Density-Functional Theory II, Topics in Current Chemistry Vol. 181},
Editor = {R. F. Nalewajski},
Pages = {1},
Publisher = {Springer},
Year = {1996}}
@article{EngHocDre-PRA-00,
Author = {E. Engel and A. H\"ock and R. M. Dreizler},
Journal = {Phys. Rev. A},
Pages = {032502},
Volume = {61},
Year = {2000}}
@incollection{Eng-INC-02,
Author = {E. Engel},
Booktitle = {Relativistic Electronic Structure Theory, Part 1: Fundamentals},
Editor = {P. Schwerdtfeger},
Pages = {523-621},
Publisher = {Elsevier},
Series = {Theoretical and Computational Chemistry, Vol. 11},
Year = {2002}}
@incollection{Eng-INC-03,
Address = {Berlin},
Author = {E. Engel},
Booktitle = {A Primer in Density Functional Theory},
Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques},
Pages = {56-122},
Publisher = {Springer},
Series = {Vol. 620 of Lecture Notes in Physics},
Year = {2003}}
@article{EngJiaFac-PRA-05,
Author = {{E. Engel, H. Jiang, and A. Facco Bonetti}},
Journal = {Phys. Rev. A},
Pages = {052503},
Volume = {72},
Year = {2005}}
@article{EngKelDre-PRA-96,
Author = {{E. Engel, S. Keller, and R. M. Dreizler}},
Journal = {Phys. Rev. A},
Pages = {1367},
Volume = {53},
Year = {1996}}
@article{EngKelFacMulDre-PRA-95,
Author = {{E. Engel, S. Keller, A. Facco Bonetti, H. M\"uller, and R. M. Dreizler}},
Journal = {Phys. Rev. A},
Pages = {2750},
Volume = {52},
Year = {1995}}
@incollection{EngMulSpeDre-INC-95,
Address = {New York},
Author = {E. Engel and H. M\"uller and C. Speicher and R. M. Dreizler},
Booktitle = {Density Functional Theory, Vol. 337 of NATO ASI Series B},
Editor = {E. K. U. Gross and R. M. Dreizler},
Pages = {65},
Publisher = {Plenum},
Year = {1995}}
@article{Eng-PRA-95,
Author = {E. Engel},
Journal = {Phys. Rev. A},
Pages = {1159},
Volume = {{51}},
Year = {1995}}
@article{EngVos-PRB-93,
Author = {E. Engel and S. H. Vosko},
Journal = {Phys. Rev. B},
Pages = {13164},
Volume = {{47}},
Year = {1993}}
@article{ErhBleGor-PRL-16,
Author = {J. Erhard and P. Bleiziffer and A. G\"orling},
Journal = {Phys. Rev. Lett.},
Pages = {143002},
Volume = {117},
Year = {2016}}
@article{ErnBurPer-JCP-96,
Author = {M. Ernzerhof and K. Burke and J. P. Perdew},
Journal = {J. Chem. Phys.},
Pages = {2798},
Volume = {105},
Year = {1996}}
@article{Ern-CPL-96,
Author = {M. Ernzerhof},
Journal = {Chem. Phys. Lett.},
Pages = {499},
Volume = {263},
Year = {1996}}
@article{ErnPerBur-IJQC-97,
Author = {M. Ernzerhof and J. P. Perdew and K. Burke},
Journal = {Int. J. Quantum Chem.},
Pages = {285},
Volume = {64},
Year = {1997}}
@incollection{ErnPerBur-INC-96,
Address = {Berlin},
Author = {M. Ernzerhof and J. P. Perdew, and K. Burke},
Booktitle = {Density Functional Theory},
Editor = {R. Nalewajski},
Publisher = {Springer-Verlag},
Year = {1996}}
@article{ErnPer-JCP-98,
Author = {M. Ernzerhof and J. P. Perdew},
Journal = {J. Chem. Phys.},
Pages = {3313},
Volume = {{109}},
Year = {1998}}
@article{ErnScu-JCP-99a,
Author = {M. Ernzerhof and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {5029},
Volume = {110},
Year = {1999}}
@article{EshBatFur-TCA-12,
Affiliation = {Department of Chemistry, University of California, 1102 Natural Sciences II, Irvine, CA 92697-2025, USA},
Author = {Eshuis, Henk and Bates, Jefferson and Furche, Filipp},
Title = {Electron correlation methods based on the random phase approximation},
Volume = {131},
Year = {2012}}
@article{EshFur-JCP-12,
Author = {H. Eshuis and F. Furche},
Journal = {J. Chem. Phys.},
Pages = {084105},
Volume = {136},
Year = {2012}}
@article{EshFur-JPCL-11,
Author = {H. Eshuis and F. Furche},
Journal = {J. Phys. Chem. Lett.},
Pages = {983},
Volume = {2},
Year = {2011}}
@article{EshYarFur-JCP-10,
Author = {Henk Eshuis and Julian Yarkony and Filipp Furche},
Journal = {J. Chem. Phys.},
Pages = {234114},
Volume = {132},
Year = {2010}}
@article{EvaShuTul-JPCA-13,
Author = {F. A. Evangelista and P. Shushkov and J. C. Tully},
Journal = {J. Phys. Chem. A},
Pages = {7378},
Volume = {117},
Year = {2013}}
@article{Ewa-AP-21,
Author = {P. P. Ewald},
Journal = {Ann. Phys.},
Pages = {253},
Volume = {{64}},
Year = {1921}}
@misc{exp_2nd_excited_state,
Note = {Le r{\'e}sultat exp{\'e}rimental dans l'article de Alijah et Duxbury (1.411 eV) a {\'e}t{\'e} corrig{\'e} pour enlever l'{\'e}nergie de point z{\'e}ro en utilisant les calculs FCI/TZ2P de Sherrill et al. (0.004 eV).}}
@article{FabBouDucAttBla-JCP-13,
Author = {C. Faber and P. Boulanger and I. Duchemin and C. Attaccalite and X. Blase},
Journal = {J. Chem. Phys.},
Pages = {194308},
Volume = {139},
Year = {2013}}
@article{FabDel-JCP-07,
Author = {{E. Fabiano and F. Della Sala}},
Journal = {J. Chem. Phys.},
Pages = {214102},
Volume = {126},
Year = {2007}}
@article{FabDel-TCA-12,
Author = {{E. Fabiano and F. Della Sala}},
Journal = {Theor. Chem. Acc.},
Pages = {1278},
Volume = {131},
Year = {2012}}
@article{FabDucDeuBla-PRB-12,
Author = {C. Faber and I. Duchemin and T. Deutsch and X. Blase},
Journal = {Phys. Rev. B},
Pages = {155315},
Volume = {86},
Year = {2012}}
@article{FacEngSchDre-PRL-01,
Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}},
Journal = {Phys. Rev. Lett.},
Pages = {2241},
Volume = {86},
Year = {2001}}
@article{FacEngSchDre-PRL-03,
Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}},
Journal = {Phys. Rev. Lett.},
Pages = {219302},
Volume = {90},
Year = {2003}}
@incollection{Fah-INC-99,
Address = {Dordrecht},
Author = {S. Fahy},
Booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry},
Editor = {M. P. Nightingale and C. J. Umrigar},
Pages = {101},
Publisher = {Kluwer},
Series = {NATO ASI Ser. C 525},
Year = {1999}}
@article{FarHeiEngRob-PRB-93,
Author = {B. Farid and V. Heine and G. E. Engel and I. J. Robertson},
Journal = {Phys. Rev. B},
Pages = {11602},
Volume = {{48}},
Year = {1993}}
@article{FasCorSanTru-JPCA-99,
Author = {P. L. Fast and J. Corchado and M. L. Sanchez and D. G. Truhlar},
Journal = {J. Phys. Chem. A},
Pages = {3139},
Volume = {103},
Year = {1999}}
@article{FasSanTru-JCP-99,
Author = {P. L. Fast and M. L. S\'anchez and D. G. Truhlar},
Journal = {J. Chem. Phys.},
Pages = {2921},
Volume = {111},
Year = {1999}}
@article{Fel-JCC-96,
Author = {D. Feller},
Journal = {J. Comput. Chem.},
Pages = {1571},
Volume = {17},
Year = {1996}}
@article{Fel-JCP-13,
Author = {D. Feller},
Journal = {J. Chem. Phys.},
Pages = {074103},
Volume = {138},
Year = {2013}}
@article{Fel-JCP-92,
Author = {D. Feller},
Journal = {J. Chem. Phys.},
Pages = {6104},
Volume = {96},
Year = {1992}}
@article{Fel-JCP-93,
Author = {D. Feller},
Journal = {J. Chem. Phys.},
Pages = {7059},
Volume = {98},
Year = {1993}}
@article{FelPetHil-JCP-10,
Author = {D. Feller and K. A. Peterson and J. G. Hill},
Journal = {J. Chem. Phys.},
Pages = {184102},
Volume = {133},
Year = {2010}}
@article{FerAss-JCP-02,
Author = {N. Ferr\'e and X. Assfeld},
Journal = {J. Chem. Phys.},
Pages = {4119},
Volume = {117},
Year = {2002}}
@article{FerBalLop-JCTC-15,
Author = {R. G. Fernando and M. C. Balhoff and K. Lopata},
Journal = {J. Chem. Theory Comput.},
Pages = {646},
Volume = {11},
Year = {2015}}
@article{FerLopAguEmaRam-IJQC-01,
Author = {{J. Fern\'andez Rico, R. L\'opez, A. Aguado, I. Ema, and G. Ram\'irez}},
Journal = {Int. J. Quantum Chem.},
Pages = {148},
Volume = {81},
Year = {2001}}
@article{Fer-PR-57,
Author = {R. A. Ferrell},
Journal = {Phys. Rev.},
Pages = {450},
Volume = {{107}},
Year = {1957}}
@article{FerRamLopFer-CCCC-88,
Author = {{J. Fern\'andez Rico, G. Ram\'irez, R. L\'opez and J. I. Fern\'andez-Alonso}},
Title = {Quantum Theory of Many-Particle Systems},
Year = {2003}}
@article{FilAssMor-JCP-16,
Author = {C. Filippi, R. Assaraf and S. Moroni},
Journal = {J. Chem. Phys.},
Pages = {194105},
Title = {{Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo}},
Volume = {144},
Year = {2016}}
@article{FilFah-JCP-00,
Author = {Claudia Filippi and Stephen Fahy},
Journal = {J. Chem. Phys.},
Pages = {3523},
Volume = {112},
Year = {2000}}
@incollection{FilGonUmr-INC-96,
Address = {Amsterdam},
Author = {Claudia Filippi and Xavier Gonze and C. J. Umrigar},
Booktitle = {Recent Developments of Modern Density Functional Theory},
Editor = {J. M. Seminario},
Pages = {295-326},
Publisher = {Elsevier},
Title = {Generalized gradient approximations to density functional theory: comparison with exact results},
Year = {1996}}
@misc{Fil-PRIV-XX,
Author = {C. Filippi},
Note = {private communication}}
@article{FilSha-CPL-00,
Author = {Michael Filatov and Sason Shaik},
Journal = {Chem. Phys. Lett.},
Pages = {409},
Volume = {332},
Year = {1999}}
@article{FilSha-CPL-99,
Author = {M. Filatov and S. Shaik},
Journal = {Chem. Phys. Lett.},
Pages = {429},
Title = {{A spin-restricted ensemble-referenced Kohn-Sham method and its application to diradicaloid situations}},
Volume = {304},
Year = {1999}}
@article{FilSha-JPCA-00,
Author = {Michael Filatov and Sason Shaik},
Journal = {J. Phys. Chem. A},
Pages = {6628},
Volume = {104},
Year = {2000}}
@article{FilSha-JPCA-99,
Author = {Michael Filatov and Sason Shaik},
Journal = {J. Phys. Chem. A},
Pages = {8885},
Volume = {103},
Year = {1999}}
@article{FilShaWoeGriPey-CPL-00,
Author = {Michael Filatov and Sason Shaik and M. Woeller and S. Grimme and S.D. Peyerimhoff},
Journal = {Chem. Phys. Lett.},
Pages = {135},
Volume = {316},
Year = {2000}}
@misc{FilTouUmr-JJJ-XX,
Author = {Claudia Filippi and Julien Toulouse and C. J. Umrigar},
Title = {in preparation}}
@article{FilUmrGon-JCP-97,
Author = {C. Filippi and C. J. Umrigar and X. Gonze},
Journal = {J. Chem. Phys.},
Pages = {9994},
Title = {{Excitation energies from density functional perturbation theory}},
Volume = {107},
Year = {1997}}
@article{FilUmrGon-PRA-96,
Author = {C. Filippi and C. J. Umrigar and X. Gonze},
Journal = {Phys. Rev. A},
Pages = {4810},
Volume = {54},
Year = {1996}}
@article{FilUmr-JCP-96,
Author = {C. Filippi and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {213},
Title = {Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules},
Volume = {{105}},
Year = {1996}}
@article{Fil-WIR-14,
Author = {M. Filatov},
Journal = {WIREs Comput. Mol. Sci.},
Pages = {146},
Title = {{Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules}},
Volume = {5},
Year = {2015}}
@article{FilZacBud-JCTC-09,
Author = {C. Filippi and M. Zaccheddu and F. Buda},
Journal = {J. Chem. Theory Comput.},
Pages = {2074},
Title = {Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?},
Volume = {5},
Year = {2009}}
@article{FilZacBud-JJJ-XX,
Author = {Claudia Filippi and Maurizio Zaccheddu and Francesco Buda},
Note = {unpublished}}
@incollection{FlaCafSav-INC-97,
Address = {Singapore},
Author = {H.-J. Flad and M. Caffarel and A. Savin},
Booktitle = {Recent advances in quantum Monte Carlo methods},
Editor = {W. A. Lester},
Pages = {73},
Publisher = {World Scientific},
Title = {Quantum Monte Carlo calculations with multi-reference trial wave functions},
Year = {1997}}
@misc{Fla-PRIV-XX,
Author = {H. J. Flad},
Title = {private communication}}
@article{FlaSav-JCP-95,
Author = {H.-J. Flad and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {691},
Volume = {103},
Year = {1995}}
@article{FlaSavPre-JCP-92,
Author = {H.-J. Flad and A. Savin and H. Preuss},
Journal = {J. Chem. Phys.},
Pages = {459},
Volume = {97},
Year = {1992}}
@article{FlaSavScuNicPre-CPL-94,
Author = {H.-J. Flad and A. Savin and M. Schultheiss and A. Nicklass and H. Preuss},
Journal = {Chem. Phys. Lett.},
Pages = {274},
Volume = {222},
Year = {1994}}
@article{FloGda-JCP-05,
Author = {J. R. Flores and R. J. Gdanitz},
Journal = {J. Chem. Phys.},
Pages = {144316},
Volume = {123},
Year = {2005}}
@article{Foc-ZP-30,
Author = {V. Fock},
Journal = {Z. Phys.},
Pages = {855},
Volume = {63},
Year = {1930}}
@article{FouMitNeeRaj-RMP-01,
Author = {W. M. C. Foulkes and L. Mitas and R. J. Needs and G. Rajagopal},
Journal = {Rev. Mod. Phys.},
Pages = {33},
Title = {{Quantum Monte Carlo simulations of solids}},
Volume = {{73}},
Year = {2001}}
@article{FraDurMes-JCP-97,
Author = {X. Fradera and M. Duran and J. Mestres},
Journal = {J. Chem. Phys.},
Pages = {3576},
Volume = {107},
Year = {1997}}
@article{FraFilAmo-JCTC-12,
Author = {F. Fracchia and C. Filippi and C. Amovilli},
Journal = {J. Chem. Theory Comput.},
Pages = {1943},
Title = {Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach},
Volume = {8},
Year = {2012}}
@misc{FraLupTou-JJJ-XX,
Author = {O. Franck and E. Luppi and J. Toulouse},
Note = {unpublished}}
@article{FraMusLupTou-JCP-15,
Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse},
Date-Modified = {2019-05-13 20:41:36 +0200},
Journal = {J. Chem. Phys.},
Pages = {074107},
Title = {Basis Convergence Of Range-Separated Density-Functional Theory},
Volume = {142},
Year = {2015}}
@misc{FraMusLupTou-JJJ-XX,
Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse},
Note = {Basis convergence of range-separated density-functional theory, arXiv:1412.2613, to appear in J. Chem. Phys.}}
@misc{FraMusLupTou-JJJ-XX-note1,
Note = {Note that the partial-wave expansion of any {\it odd} power of $r_{12}$ contains an infinite number of terms. In contrast, the partial-wave expansion of any {\it even} power of $r_{12}$ terminates at a finite $\ell$.}}
@misc{FraMusLupTou-JJJ-XX-note2,
Note = {For a discussion of angular and radial correlation and the shape of the correlation hole in the He atom with the long-range interaction, see Ref.~\onlinecite{PolColLeiStoWerSav-IJQC-03}.}}
@misc{FraMusLupTou-JJJ-XX-note3,
Note = {For $\mu=1$ the difference between the long-range MP2 correlation energies for $X=5$ and $X=6$ is still as small as about 0.2 mhartree.}}
@misc{FraMusLupTou-JJJ-XX-note4,
Note = {For $r_1=r_2$, $f\lr_\ell >0$ for $\ell=0$ and $f\lr_\ell <0$ for $\ell \geq 1$.}}
@article{FreHuxMor-PRA-84,
Author = {{D. E. Freund, B. D. Huxtable, and J. D. Morgan III}},
Journal = {Phys. Rev. A},
Pages = {980},
Volume = {29},
Year = {1984}}
@article{FreLev-JCP-82,
Author = {Karl F. Freed and Mel Levy},
Journal = {The Journal of Chemical Physics},
Keywords = {ALGORITHMS; ELECTRON DENSITY; FUNCTIONALS; SERIES EXPANSION; WAVE FUNCTIONS; GROUND STATES},
Number = {1},
Pages = {396-398},
Publisher = {AIP},
Title = {Direct first principles algorithm for the universal electron density functional},
Author = {Fromager, Emmanuel and Cimiraglia, Renzo and Jensen, Hans J\o{}rgen Aa.},
Date-Modified = {2019-05-13 20:54:11 +0200},
Doi = {10.1103/PhysRevA.81.024502},
Issue = {2},
Journal = {Phys. Rev. A},
Month = {Feb},
Numpages = {4},
Pages = {024502},
Publisher = {American Physical Society},
Title = {Merging Multireference Perturbation And Density-Functional Theories By Means Of Range Separation: Potential Curves For ${\mathrm{Be}}_{2}$, ${\mathrm{Mg}}_{2}$, And ${\mathrm{Ca}}_{2}$},
Series = {Theoretical and Computational Chemistry, Vol. 16},
Title = {Density functional methods for excited states: equilibrium structure and electronic spectra},
Year = {2005}}
@article{FurVoo-JCP-05,
Author = {F. Furche and T. Van Voorhis},
Journal = {J. Chem. Phys.},
Pages = {164106},
Title = {Fluctuation-dissipation theorem density-functional theory},
Volume = {122},
Year = {2005}}
@article{GagTruLiCarHoyBa-ACR-17,
Author = {{L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao}},
Journal = {Acc. Chem. Res.},
Pages = {66},
Volume = {50},
Year = {2017}}
@book{Gal-BOOK-02,
Author = {G. A. Gallup},
Publisher = {Cambridge University Press},
Title = {Valence Bond Methods: Theory and applications},
Year = {2002}}
@article{GalBueSar-CPL-03a,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {Chem. Phys. Lett.},
Pages = {330},
Volume = {378},
Year = {2003}}
@article{GalBueSar-CPL-03,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {Chem. Phys. Lett.},
Pages = {327},
Volume = {370},
Year = {2003}}
@article{GalBueSar-JCP-01,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {1166},
Volume = {115},
Year = {2001}}
@article{GalBueSar-JCP-02,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {6071},
Volume = {117},
Year = {2002}}
@article{GalBueSar-JCP-03,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {6858},
Volume = {118},
Year = {2003}}
@article{GalBueSar-JCP-05a,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {034302},
Volume = {123},
Year = {2005}}
@article{GalBueSar-JCP-05,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {154307},
Volume = {122},
Year = {2005}}
@article{GalBueSar-JCP-99,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {10903},
Volume = {111},
Year = {1999}}
@article{GalBueSar-PRA-00,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {Phys. Rev. A},
Pages = {052505},
Volume = {61},
Year = {2000}}
@article{GalHanCohCha-CPL-05,
Author = {P. T. A. Galek and N. C. Handy and A. J. Cohen and G. K.-L. Chan},
Journal = {Chem. Phys. Lett.},
Pages = {156},
Volume = {404},
Year = {2005}}
@article{GalHanLes-MP-06,
Author = {{P. T. A. Galek, N. C. Handy, and W. A. Lester Jr}},
Journal = {Mol. Phys.},
Pages = {3069},
Volume = {104},
Year = {2006}}
@article{GamCatGra-PRC-09,
Author = {D. Gambacurta and F. Catara and M. Grasso},
Journal = {Phys. Rev. C},
Pages = {014303},
Title = {{Self-consistent extension of random-phase approximation enlarged beyond particle-hole configurations}},
Volume = {80},
Year = {2009}}
@article{GarBulHenScu-JCP-15,
Author = {Alejandro J. Garza and Ireneusz W. Bulik and Thomas M. Henderson and Gustavo E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {044109},
Volume = {142},
Year = {2015}}
@article{GarBulHenScu-PCCP-15,
Author = {A. J. Garza and I. W. Bulik and T. M. Henderson and G. E. Scuseria},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {22412},
Volume = {17},
Year = {2015}}
@article{GarJimScu-JCP-13,
Author = {Alejandro J. Garza and Carlos A. Jim\'enez-Hoyos and Gustavo E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {134102},
Volume = {138},
Year = {2013}}
@misc{Gaussian-PROG-03,
Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and M. Klene and X. Li and J. E. Knox and H. P. Hratchian and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople},
Title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02}}
@misc{Gaussian-PROG-09,
Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and {\"O}. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
Note = {\uppercase{G}aussian Inc. Wallingford CT 2009},
Title = {Gaussian~09 {R}evision {A}.1}}
@article{GelBru-PR-57,
Author = {M. Gell-Mann and K. A. Brueckner},
Journal = {Phys. Rev.},
Pages = {364},
Title = {Correlation Energy of an Electron Gas at High Density},
Volume = {{106}},
Year = {1957}}
@article{GelTay-CJP-70a,
Author = {D. J. W. Geldart and R. Taylor},
Journal = {Can. J. Phys.},
Pages = {167},
Volume = {{48}},
Year = {1970}}
@article{GelTay-CJP-70,
Author = {D. J. W. Geldart and R. Taylor},
Journal = {Can. J. Phys.},
Pages = {155},
Volume = {{48}},
Year = {1970}}
@article{GelVos-CJP-66,
Author = {D. J. W. Geldart and S. H. Vosko},
Journal = {Can. J. Phys.},
Pages = {2137},
Volume = {{44}},
Year = {1966}}
@article{GerAng-CPL-05a,
Author = {I. C. Gerber and J. G. \'Angy\'an},
Journal = {Chem. Phys. Lett.},
Pages = {100},
Volume = {415},
Year = {2005}}
@article{GerAng-CPL-05b,
Author = {I. C. Gerber and J. G. \'Angy\'an},
Journal = {Chem. Phys. Lett.},
Pages = {370},
Volume = {416},
Year = {2005}}
@article{GerAng-CPL-05,
Author = {I. Gerber and J. G. \'Angy\'an},
Journal = {Chem. Phys. Lett.},
Pages = {100},
Volume = {415},
Year = {2005}}
@article{GerAng-JCP-07,
Author = {I. C. Gerber and J. G. \'Angy\'an},
Journal = {J. Chem. Phys.},
Pages = {044103},
Volume = {126},
Year = {2007}}
@article{GerAngMarKre-JCP-07,
Author = {I. C. Gerber and J. G. \'Angy\'an and M. Marsman and G. Kresse},
Journal = {J. Chem. Phys.},
Pages = {054101},
Volume = {127},
Year = {2007}}
@misc{GerAngSavTou-JJJ-XX,
Author = {I. Gerber and J. G. \'Angy\'an and A. Savin and J. Toulouse},
Author = {Emmanuel Giner and Barth\'elemy Pradines and Anthony Fert\'e and Roland Assaraf and Andreas Savin and Julien Toulouse},
Date-Modified = {2019-05-13 20:54:49 +0200},
Journal = {J. Chem. Phys.},
Pages = {194301},
Title = {Curing Basis-Set Convergence Of Wave-Function Theory Using Density-Functional Theory: A Systematically Improvable Approach},
Volume = {149},
Year = {2018}}
@article{GinSceCaf-CJC-13,
Author = {E. Giner and A. Scemama and M. Caffarel},
Date-Modified = {2019-05-13 20:59:38 +0200},
Journal = {Can. J. Chem.},
Pages = {879},
Title = {Using Perturbatively Selected Configuration Interaction In Quantum Monte Carlo Calculations},
Volume = {91},
Year = {2013}}
@article{GisGroRosSniBae-JPCA-99,
Author = {S. J. A. van Gisbergen and J. A. Groeneveld and A. Rosa and J. G. Snijders and E. J. Baerends},
Journal = {J. Phys. Chem. A},
Pages = {6835},
Volume = {103},
Year = {1999}}
@article{GisSniBae-CPC-99,
Author = {{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}},
Journal = {Comp. Phys. Comm.},
Pages = {119},
Volume = {118},
Year = {1999}}
@article{GisSniBae-JCP-95,
Author = {{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}},
Journal = {J. Chem. Phys.},
Pages = {9347},
Volume = {103},
Year = {1995}}
@article{GlePeaToz-JCTC-13,
Author = {J. D. Gledhill and M. J. G. Peach and D. J. Tozer},
Journal = {J. Chem. Theory Comput.},
Pages = {4414},
Volume = {9},
Year = {2013}}
@article{GluLev-JCP-07,
Author = {V. N. Glushkov and M. Levy},
Journal = {J. Chem. Phys.},
Pages = {174106},
Volume = {126},
Year = {2007}}
@article{GodDunHunJef-ACR-73,
Author = {{W. A. Goddard III, T. H. Dunning Jr., W. J. Hunt and P. J. Hay}},
Journal = {Acc. Chem. Res.},
Pages = {398},
Volume = {6},
Year = {1973}}
@article{GodOrl-JCP-99,
Author = {John D. Goddard and Galina Orlova},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7705},
Title = {Density functional theory with fractionally occupied frontier orbitals and the instabilities of the Kohn--Sham solutions for defining diradical transition states: Ring-opening reactions},
Volume = {111},
Year = {1999}}
@article{God-SJMA-09,
Author = {B. D. Goddard},
Journal = {Siam J. Math. Anal.},
Pages = {77},
Volume = {41},
Year = {2009}}
@article{GoeGri-JCTC-11,
Author = {L. Goerigk and S. Grimme},
Journal = {J. Chem. Theory Comput.},
Pages = {291},
Volume = {7},
Year = {2011}}
@article{GoeGri-WIRE-14,
Author = {L. Goerigk and S. Grimme},
Journal = {WIREs Comput. Mol. Sci.},
Pages = {576},
Volume = {4},
Year = {2014}}
@incollection{GoeUmr-INC-00,
Address = {Dordrecht/New York},
Author = {S. Goedecker and C. J. Umrigar},
Booktitle = {Many-Electron Densities and Reduced Density Matrices},
Editor = {J. Cioslowski},
Pages = {165-181},
Publisher = {Kluwer Academic},
Year = {2000}}
@article{GoeUmr-PRL-98,
Author = {S. Goedecker and C. J. Umrigar},
Journal = {Phys. Rev. Lett.},
Pages = {866},
Volume = {81},
Year = {1998}}
@article{GolErnMoeSto-JCP-09,
Author = {E. Goll and M. Ernst and F. Moegle-Hofacker and H. Stoll},
Journal = {J. Chem. Phys.},
Pages = {234112},
Volume = {130},
Year = {2009}}
@article{GolLeiManMitWerSto-PCCP-08,
Author = {E. Goll and T. Leininger and F. R. Manby and A. Mitrushchenkov and H.-J. Werner and H. Stoll},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3353},
Volume = {10},
Year = {2008}}
@article{GolSho-JPB-78,
Author = {A. Goldberg and B. W. Shore},
Journal = {J. Phys. B},
Pages = {3339},
Volume = {11},
Year = {1978}}
@article{GolStoThiSch-PRA-07,
Author = {E. Goll and H. Stoll and C. Thierfelder and P. Schwerdtfeger},
Journal = {Phys. Rev. A},
Pages = {032507},
Volume = {76},
Year = {2007}}
@article{GolWerSto-CP-08,
Author = {E. Goll and H.-J. Werner and H. Stoll},
Journal = {Chem. Phys.},
Pages = {257},
Volume = {346},
Year = {2008}}
@article{GolWerStoLeiGorSav-CP-06,
Author = {E. Goll and H.-J. Werner and H. Stoll and T. Leininger and P. Gori-Giorgi and A. Savin},
Journal = {Chem. Phys.},
Pages = {276},
Volume = {329},
Year = {2006}}
@article{GolWerSto-PCCP-05,
Author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll},
Date-Modified = {2019-05-13 20:48:05 +0200},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3917},
Title = {A Short-Range Gradient-Corrected Density Functional In Long-Range Coupled-Cluster Calculations For Rare Gas Dimers},
Volume = {7},
Year = {2005}}
@article{GonHanKalHea-JCP-05,
Author = {V. Goncharov and J. Han and L. A. Kaledin and M. C. Heaven},
Journal = {J. Chem. Phys.},
Pages = {204311},
Volume = {122},
Year = {2005}}
@article{GonSch-PRL-99,
Author = {X. Gonze and M. Scheffler},
Journal = {Phys. Rev. Lett.},
Pages = {4416},
Volume = {82},
Year = {1999}}
@article{GorHeiLev-JMS-00,
Author = {A. G\"orling and H. H. Heinze and M. Levy},
Journal = {J. Mol. Struct. (Theochem)},
Pages = {271},
Volume = {501},
Year = {2000}}
@article{GorHelScuSilTou-MP-16,
Author = {Paola Gori-Giorgi and Trygve Helgaker and Gustavo Scuseria and Bernard Silvi and Julien Toulouse},
Doi = {http://dx.doi.org/./..},
Journal = {Molecular Physics},
Pages = {909},
Title = {Foreword for special issue of Molecular Physics in honour of Andreas Savin},
Author = {Daniel P. Joubert and G. P. Strivastava},
Journal = {J. Chem. Phys.},
Pages = {5212},
Volume = {109},
Year = {1998}}
@article{JurSpoCerHob-PCCP-06,
Author = {P. Jure{\v c}ka and J. {\v S}poner and J. {\v C}ern{\'y} and P. Hobza},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {1985},
Volume = {8},
Year = {2006}}
@article{KadVoo-JCP-10,
Author = {{B. Kaduk and T. Van Voorhis}},
Journal = {J. Chem. Phys.},
Pages = {061102},
Volume = {133},
Year = {2010}}
@article{KalTou-JCP-18,
Author = {C. Kalai and J. Toulouse},
Doi = {10.1063/1.5025561},
Journal = {J. Chem. Phys.},
Pages = {164105},
Title = {A general range-separated double-hybrid density-functional theory},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5025561}}
@misc{KalTou-JJJ-XX-note1,
Note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.}}
@misc{KalTou-JJJ-XX-note2,
Note = {The term ``range-separated double hybrid (RSDH)'' has already been used in Ref.~\onlinecite{SanCivUsvTouShaMas-JCP-15} to designate the RSH+MP2 method and in Refs.~\onlinecite{CorStoJenFro-PRA-13,CorFro-IJQC-14} to generically designate several kinds of range-separated MP2/DFT hybrids. In the present work, we use RSDH to designate the specific scheme corresponding to Eq.~(\ref{EmulRSDH}).}}
@misc{KalTou-JJJ-XX-note3,
Note = {We use the AE49 set of Fast {\it et al.}~\cite{FasCorSanTru-JPCA-99} to facilitate comparisons with previous related works~\cite{ShaTouSav-JCP-11,SouShaTou-JCP-14,MusReiAngTou-JCP-15} where this set was used. We do not expect any special difficulties with the six molecules that have been dropped from the G2-1 set.}}
@article{KamSekTsuHir-JCP-05,
Author = {M. Kamiya and H. Sekino and T. Tsuneda and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {234111},
Volume = {122},
Year = {2005}}
@article{KamTsuHir-JCP-02,
Author = {M. Kamiya and T. Tsuneda and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {6010},
Volume = {{117}},
Year = {2002}}
@article{KanBec-JCTC-10,
Author = {F. O. Kannemann and Axel D. Becke},
Journal = {J. Chem. Theory Comput.},
Pages = {1081},
Title = {{van der Waals interactions in density-functional theory: Intermolecular complexes}},
Volume = {6},
Year = {2010}}
@article{Kar-JCP-03,
Author = {V. V. Karasiev},
Journal = {J. Chem. Phys.},
Pages = {8576},
Volume = {118},
Year = {2003}}
@article{KarKroKum-JCP-13,
Author = {A. Karolewski and L. Kronik and S. K\"ummel},
Journal = {J. Chem. Phys.},
Pages = {204115},
Volume = {138},
Year = {2013}}
@article{KarMar-JCP-11,
Author = {Amit Karton and J. M. L. Martin},
Journal = {J. Chem. Phys.},
Pages = {144119},
Volume = {135},
Year = {2011}}
@article{KarTarLamSchMar-JPCA-08,
Author = {Amir Karton and Alex Tarnopolsky and Jean-Francois Lam\`ere and George C. Schatz and Jan M. L. Martin},
Journal = {J. Phys. Chem. A},
Pages = {12868},
Volume = {112},
Year = {2008}}
@article{Kat-CPAM-57,
Author = {T. Kato},
Journal = {Comm. Pure Appl. Math.},
Pages = {151},
Title = {{On the eigenfunctions of many-particle systems in quantum mechanics}},
Volume = {10},
Year = {1957}}
@article{Kat-PRA-72,
Author = {J. Katriel},
Journal = {Phys. Rev. A},
Pages = {1990},
Volume = {5},
Year = {1972}}
@article{Kat-PRA-80,
Author = {J. Katriel},
Journal = {Phys. Rev. A},
Pages = {1067},
Volume = {21},
Year = {1980}}
@article{KauBauJun-JPB-89,
Author = {K. Kaufmann and W. Baumeistert and M. Jungen},
Journal = {J. Phys. B},
Pages = {2223},
Title = {{Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions}},
Volume = {22},
Year = {1989}}
@article{KauNorSai-JCP-13,
Author = {J. Kauczor and P. Norman and W. A. Saidi},
Journal = {J. Chem. Phys.},
Pages = {114107},
Volume = {138},
Year = {2013}}
@article{KenDunHar-JCP-92,
Author = {R. A. Kendall and T. H. Dunning and R. J. Harrison},
Journal = {J. Chem. Phys.},
Pages = {6796},
Volume = {96},
Year = {1992}}
@article{KhaHof-JCP-04,
Author = {Yuriy G. Khait and Mark R. Hoffmann},
Journal = {J. Chem. Phys.},
Pages = {5005},
Title = {Multireference spin-adapted variant of density functional theory},
Volume = {120},
Year = {2004}}
@article{KhaPanAve-IJQC-95,
Author = {Yu. G. Khait and A. I. Panin and A. S. Averyanov},
Journal = {Int. J. Quantum Chem.},
Pages = {329},
Volume = {54},
Year = {1995}}
@article{Kim-PRA-73,
Author = {J. C. Kimball},
Journal = {Phys. Rev. A},
Pages = {1648},
Volume = {{7}},
Year = {1973}}
@article{Kim-PRB-76,
Author = {J. C. Kimball},
Journal = {Phys. Rev. B},
Pages = {2371},
Volume = {14},
Year = {1976}}
@article{KirBonRamChaMatSek-JCP-08,
Author = {Bernard Kirtman and Sean Bonness and Alejandro Ramirez-Solis and Benoit Champagne and Hironori Matsumoto and Hideo Sekino},
Journal = {J. Chem. Phys.},
Pages = {114108},
Volume = {128},
Year = {2008}}
@incollection{KlaGil-AQC-12,
Author = {Shachar Klaiman and Ido Gilary},
Booktitle = {Advances in Quantum Chemistry Vol. 63},
Editor = {Cleanthes A. Nicolaides and Erkki Br\"andas and John R. Sabin},
Pages = {1},
Publisher = {Academic Press},
Title = {On Resonance: A First Glance into the Behavior of Unstable States},
Year = {2012}}
@article{Kla-PRB-03,
Author = {T. Klamroth},
Journal = {Phys. Rev. B},
Pages = {245421},
Volume = {68},
Year = {2003}}
@article{KlePic-JCP-76,
Author = {D. J. Klein and H. M. Pickett},
Journal = {J. Chem. Phys.},
Pages = {4811},
Title = {{Nodal hypersurfaces and Anderson's random-walk simulation of the Schr\"odinger equation}},
Volume = {64},
Year = {1976}}
@article{KliMic-JCP-12,
Author = {J. Klime{\v s} and A. Michaelides},
Journal = {J. Chem. Phys.},
Pages = {120901},
Title = {Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory},
Volume = {137},
Year = {2012}}
@article{KloBakJorOlsHel-JPB-99,
Author = {W. Klopper and K. L. Bak and P. J{\o}rgensen and J. Olsen and T. Helgaker},
Journal = {J. Phys. B},
Pages = {R103},
Volume = {32},
Year = {1999}}
@article{Klo-MP-01,
Author = {W. Klopper},
Journal = {Mol. Phys.},
Pages = {481},
Volume = {99},
Year = {2001}}
@article{KloSam-JCP-02,
Author = {W. Klopper and C. M. Samson},
Journal = {J. Chem. Phys.},
Pages = {6397},
Volume = {116},
Year = {2002}}
@article{KloTeaCorPedHel-CPL-11,
Author = {W. Klopper and A. M. Teale and S. Coriani and T. B. Pedersen and T. Helgaker},
Journal = {Chem. Phys. Lett.},
Pages = {147},
Volume = {510},
Year = {2011}}
@incollection{KnoSchWer-INC-00,
Address = {J\"{u}lich},
Author = {P. J. Knowles and M. Sch\"{u}tz and H.-J. Werner},
Booktitle = {Modern Methods and Algorithms of Quantum Chemistry},
Editor = {J. Grotendorst},
Pages = {61-151},
Publisher = {NIC},
Title = {Ab Initio Methods for Electron Correlation in Molecules},
Volume = {1},
Year = {2000}}
@article{KnoWer-CPL-88,
Author = {P. J. Knowles and H-J. Werner},
Journal = {Chem. Phys. Lett.},
Pages = {145},
Volume = {{514}},
Year = {1988}}
@book{KocHol-BOOK-01,
Address = {New York},
Author = {W. Koch and M. C. Holthausen},
Publisher = {Wiley-VCH},
Title = {A Chemist's Guide To Density Functional Theory},
Year = {2001}}
@article{Kog-JCP-01b,
Author = {T. Koga},
Journal = {J. Chem. Phys.},
Pages = {102},
Volume = {114},
Year = {2001}}
@article{Kog-JCP-02,
Author = {T. Koga},
Journal = {J. Chem. Phys.},
Pages = {6614},
Volume = {116},
Year = {2002}}
@article{Kog-JCP-90,
Author = {T. Koga},
Journal = {J. Chem. Phys.},
Pages = {5856},
Volume = {93},
Year = {1990}}
@article{KogMatDehTha-JCP-99,
Author = {T. Koga and H. Matsuyama and S. Dehesa and A. J. Thakkar},
Journal = {J. Chem. Phys.},
Pages = {5763},
Volume = {110},
Year = {1999}}
@article{KogMat-JCP-01,
Author = {T. Koga and H. Matsuyama},
Journal = {J. Chem. Phys.},
Pages = {3984},
Volume = {115},
Year = {2001}}
@article{KogMat-JCP-97,
Author = {T. Koga and H. Matsuyama},
Journal = {J. Chem. Phys.},
Pages = {10062},
Volume = {107},
Year = {1997}}
@article{KogTatTha-PRA-93,
Author = {T. Koga and H. Tatewaki and A. J. Thakkar},
Journal = {Phys. Rev. A},
Pages = {4510},
Volume = {{47}},
Year = {1993}}
@article{KohBecPar-JPC-96,
Author = {W. Kohn and A. D. Becke and R. G. Parr},
Journal = {J. Phys. Chem.},
Pages = {12974},
Volume = {{31}},
Year = {1996}}
@article{Koh-CPL-93,
Author = {W. Kohn},
Journal = {Chem. Phys. Lett.},
Pages = {167},
Volume = {208},
Year = {1993}}
@misc{KohHan-JJJ-XXa,
Author = {W. Kohn and W. Hanke},
Note = {unpublished}}
@misc{KohHan-JJJ-XX,
Author = {W. Kohn and W. Hanke},
Note = {unpublished}}
@article{Koh-JCP-72,
Author = {A. D. Kohl},
Journal = {J. Chem. Phys.},
Pages = {4236},
Volume = {56},
Year = {1972}}
@article{KohMeiMak-PRL-98,
Author = {W. Kohn and Y. Meir and D. E. Makarov},
Journal = {Phys. Rev. Lett.},
Pages = {4153},
Volume = {80},
Year = {1998}}
@article{Koh-RMP-99,
Author = {W. Kohn},
Date-Modified = {2019-05-13 20:11:33 +0200},
Journal = {Rev. Mod. Phys.},
Pages = {1253},
Title = {{Nobel Lecture: Electronic Structure Of Matter - Wave Functions And Density Functionals}},
Volume = {{71}},
Year = {1999}}
@article{KohSha-PR-65,
Author = {W. Kohn and L. J. Sham},
Date-Modified = {2019-04-07 14:53:22 +0200},
Journal = {Phys. Rev.},
Pages = {A1133},
Title = {Self-Consistent Equations Including Exchange and Correlation Effects},
Volume = {140},
Year = {1965}}
@article{KolMit-RPP-11,
Author = {J. Koloren\v{c} and L. Mitas},
Journal = {Rep. Prog. Phys.},
Pages = {026502},
Title = {{Applications of quantum Monte Carlo methods in condensed systems}},
Volume = {74},
Year = {2011}}
@misc{KolReiAss-JJJ-XX,
Author = {A. Kollias and P. Reinhardt and R. Assaraf},
Note = {unpublished.}}
@article{KolTho-NL-12,
Author = {Kolb, Brian and Thonhauser, T.},
Doi = {10.1142/S1793984412300063},
Journal = {Nano Life},
Number = {02},
Pages = {1230006},
Title = {Molecular biology at the quantum level: can modern density functional theory forge the path?},
Author = {S. K\"orbel and P. Boulanger and I. Duchemin and X. Blase and M. A. L. Maarques and S. Botti},
Journal = {J. Chem. Theory Comput.},
Pages = {3934},
Volume = {10},
Year = {2014}}
@article{KorLucGri-JPCA-08,
Author = {M. Korth and A. L\"uchow and S. Grimme},
Journal = {J. Phys. Chem. A},
Pages = {2104},
Volume = {112},
Year = {2008}}
@article{KosKos-JCP-86,
Author = {R. Kosloff and D. Kosloff},
Journal = {J. Comput. Phys.},
Pages = {363},
Volume = {63},
Year = {1986}}
@article{KowYosVoo-JCP-11,
Author = {{T. Kowalczyk, S. R. Yorst, and T. Van Voorhis}},
Journal = {J. Chem. Phys.},
Pages = {054128},
Volume = {134},
Year = {2011}}
@article{KozGruMar-JPCC-10,
Author = {Sebastian Kozuch and David Gruzman and Jan M. L. Martin},
Journal = {J. Phys. Chem. C},
Pages = {20801},
Volume = {114},
Year = {2010}}
@article{KozMar-JCC-13,
Author = {S. Kozuch and J. M. L. Martin},
Journal = {J. Comput. Chem.},
Pages = {2327},
Volume = {34},
Year = {2013}}
@article{KozMar-PCCP-11,
Author = {S. Kozuch and J. M. L. Martin},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {20104},
Volume = {13},
Year = {2011}}
@article{Kra-CP-92,
Author = {E. Kraka},
Journal = {Chem. Phys.},
Pages = {141},
Volume = {161},
Year = {1992}}
@incollection{KraCreNor-INC-92,
Address = {Chichester},
Author = {E. Kraka and D. Cremer and S. Nordholm},
Booktitle = {Molecules in Natural Science and Biomedicine},
Editor = {Z.B. Maksic and M. Eckert-Maksic},
Pages = {351},
Publisher = {Ellis Horwood},
Year = {1992}}
@article{KraKlaSaa-JCP-05,
Author = {Pascal Krause and Tillmann Klamroth and Peter Saalfrank},
Journal = {J. Chem. Phys.},
Pages = {074105},
Volume = {123},
Year = {2005}}
@article{KriLiIaf-PRA-92a,
Author = {J. B. Krieger and Y. Li and G. J. Iafrate},
Journal = {Phys. Rev. A},
Pages = {101},
Volume = {45},
Year = {1992}}
@article{KriLiIaf-PRA-92,
Author = {J. B. Krieger and Y. Li and G. J. Iafrate},
Journal = {Phys. Rev. A},
Pages = {5453},
Volume = {46},
Year = {1992}}
@article{Kro-AP-84,
Author = {E. Krotscheck},
Journal = {Ann. Phys.},
Pages = {1},
Volume = {{155}},
Year = {1984}}
@article{Kro-JLTP-77,
Author = {E. Krotscheck},
Journal = {J. Low Temp. Phys.},
Pages = {199},
Volume = {{27}},
Year = {1977}}
@article{KroKohQia-PRB-85,
Author = {E. Krotscheck and W. Kohn and G.-X. Qian},
Journal = {Phys. Rev. B},
Pages = {5693},
Volume = {{32}},
Year = {1985}}
@article{Kro-PRA-77,
Author = {E. Krotscheck},
Journal = {Phys. Rev. A},
Pages = {397},
Volume = {{15}},
Year = {1977}}
@article{KroSteRefBae-JCTC-12,
Author = {L. Kronik and T. Stein and S. Refaely-Abramson and R. Baer},
Journal = {J. Chem. Theory Comput.},
Pages = {1515},
Title = {Excitation gaps of finite-sized systems from Optimally-Tuned Range-Separated Hybrid Functionals},
Volume = {8},
Year = {2012}}
@article{KruVydIzmScu-JCP-06,
Author = {Aliaksandr V. Krukau and Oleg A. Vydrov and Artur F. Izmaylov and and Gustavo E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {224106},
Volume = {{125}},
Year = {2006}}
@article{KrySheByrHea-JCP-98,
Author = {Anna I. Krylov and C. David Sherrill and Edward F. C. Byrd and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {10669},
Title = {Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model},
Volume = {109},
Year = {1998}}
@article{KryZie-JCTC-13,
Author = {M. Krykunov and T. Ziegler},
Journal = {J. Chem. Theory Comput.},
Pages = {2761},
Volume = {9},
Year = {2013}}
@article{KudScu-CPL-98,
Author = {K. N. Kudin and G. E. Scuseria},
Journal = {Chem. Phys. Lett.},
Pages = {611},
Volume = {289},
Year = {1998}}
@article{KudScu-PRB-00,
Author = {K. N. Kudin and G. E. Scuseria},
Journal = {Phys. Rev. B},
Pages = {16440},
Volume = {61},
Year = {2000}}
@article{Kuh-ZP-25,
Author = {W. Kuhn},
Journal = {Z. Phys.},
Pages = {408},
Volume = {33},
Year = {1925}}
@article{Kul-PRA-87b,
Author = {Kenneth C. Kulander},
Journal = {Phys. Rev. A},
Pages = {2726},
Volume = {36},
Year = {1987}}
@article{KulSau-CP-12,
Author = {O. Kullie and T. Saue},
Journal = {Chem. Phys.},
Pages = {54},
Volume = {395},
Year = {2012}}
@article{KumKro-RMP-08,
Author = {S. K\"ummel and L. Kronik},
Journal = {Rev. Mod. Phys.},
Pages = {3},
Volume = {80},
Year = {2008}}
@article{KurLawHea-MP-09,
Author = {Y. Kurzweil and K. V. Lawler and M. Head-Gordon},
Journal = {Mol. Phys.},
Pages = {2103},
Title = {Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking},
Volume = {107},
Year = {2009}}
@article{KurPer-PRB-99,
Author = {S. Kurth and J. P. Perdew},
Journal = {Phys. Rev. B.},
Pages = {10461},
Volume = {59},
Year = {1999}}
@article{KutMor-JCP-92,
Author = {{W. Kutzelnigg and J. D. Morgan III}},
Journal = {J. Chem. Phys.},
Pages = {4484},
Volume = {96},
Year = {1992}}
@article{Kva-JCP-12,
Author = {S. Kvaal},
Journal = {J. Chem. Phys.},
Pages = {194109},
Volume = {136},
Year = {2012}}
@article{LabZapCocVenTouCaiTaiLup-JCTC-18,
Author = {Marie Labeye and Felipe Zapata and Emanuele Coccia and Val\'erie V\'eniard and Julien Toulouse and J\'er\'emie Caillat, Richard Ta\"{\i}eb and Eleonora Luppi},
Doi = {10.1021/acs.jctc.8b00656},
Journal = {J. Chem. Theory Comput.},
Pages = {5846},
Title = {Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H$_2$^+},
Author = {A. Landau and E. Eliav and Y. Ishikawa and U. Kaldor},
Journal = {J. Chem. Phys.},
Pages = {9905},
Volume = {113},
Year = {2000}}
@article{LanMeh-PRB-83,
Author = {D. C. Langreth and M. J. Mehl},
Journal = {Phys. Rev. B},
Pages = {1809},
Volume = {{28}},
Year = {1983}}
@article{LanMeh-PRL-81,
Author = {D. C. Langreth and M. J. Mehl},
Journal = {Phys. Rev. Lett.},
Pages = {446},
Volume = {{47}},
Year = {1981}}
@article{LanPer-PRB-77,
Author = {D. C. Langreth and J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {2884},
Volume = {{15}},
Year = {1977}}
@article{LanPer-PRB-80,
Author = {D. C. Langreth and J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {5469},
Volume = {{21}},
Year = {1980}}
@article{LanPer-SSC-75,
Author = {D. C. Langreth and J. P. Perdew},
Journal = {Solid State Commun.},
Pages = {1425},
Volume = {17},
Year = {1975}}
@article{LanRohHer-JPCB-08,
Author = {A. W. Lange and M. A. Rohrdanz and J. M. Hubert},
Journal = {J. Phys. Chem. B},
Pages = {6304},
Volume = {112},
Year = {2008}}
@article{LanRotVrb-JCP-97,
Author = {Peter Langfelder and Stuart M. Rothstein and Jan Vrbikb},
Journal = {J. Chem. Phys.},
Pages = {8525},
Volume = {107},
Year = {1997}}
@article{LawBauTouFilUmr-CPL-08,
Author = {{J. W. Lawson, C. W. Bauschlicher Jr, J. Toulouse, C. Filippi, C. J. Umrigar}},
Journal = {Chem. Phys. Lett.},
Pages = {170},
Title = {{Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes}},
Volume = {466},
Year = {2008}}
@article{LebHarGouAngKreDob-PRL-10,
Author = {S. Leb\`egue and J. Harl and T. Gould and J. G. \'Angy\'an and G. Kresse and J. F. Dobson},
Journal = {Phys. Rev. Lett.},
Pages = {196401},
Volume = {105},
Year = {2010}}
@article{Lee-AQC-03,
Author = {Robert van Leeuwen},
Journal = {Adv. Quantum Chem.},
Pages = {24-94},
Title = {Density functional approach to the many-body problem: key concepts and exact functionals},
Volume = {43},
Year = {2003}}
@article{LeeBae-PRA-94,
Author = {{R. van Leeuwen and E. J. Baerends}},
Journal = {Phys. Rev. A},
Pages = {2421},
Volume = {49},
Year = {1994}}
@article{LeeConNemLopDru-PRE-11,
Author = {{R. M. Lee, G. J. Conduit, N. Nemec, P. L\'opez Rios, and N. D. Drummond}},
Journal = {Phys. Rev. E},
Pages = {066706},
Title = {{Strategies for improving the efficiency of quantum Monte Carlo calculations}},
Volume = {83},
Year = {2011}}
@incollection{LeeDah-INC-94,
Address = {Amsterdam},
Author = {{R. van Leeuwen and N. E. Dahlen}},
Booktitle = {The Electron Liquid Paradigm in Condensed Matter Physics},
Editor = {G. F. Giuliani and G. Vignale},
Publisher = {IOS Press},
Series = {Proceedings of the International School of Physics ``Enrico Fermi'', Vol. 157},
Year = {2004}}
@article{LeeGil-CPL-99,
Author = {A. M. Lee and P. M. W Gill},
Journal = {Chem. Phys. Lett.},
Pages = {271},
Volume = {313},
Year = {1999}}
@article{LeeGriBae-ZPD-95,
Author = {{R. van Leeuwen, O. Gritsenko, and E. J. Baerends}},
Journal = {Z. Phys. D},
Pages = {229},
Volume = {33},
Year = {1995}}
@article{LeeMelRap-JCP-05,
Author = {Myung Won Lee and Massimo Mella and Andrew M. Rappe},
Journal = {J. Chem. Phys.},
Pages = {244103},
Volume = {112},
Year = {2005}}
@article{LeeMurKonLunLan-PRB-10,
Author = {K. Lee and E. D. Murray and L. Kong and B. I. Lundqvist and D. C. Langreth},
Journal = {Phys. Rev. B},
Pages = {081101},
Title = {Higher-accuracy van der Waals density functional},
Volume = {82},
Year = {2010}}
@article{LeeRic-CPL-88,
Author = {T. J. Lee and J. E. Rice},
Journal = {Chem. Phys. Lett.},
Pages = {406},
Volume = {150},
Year = {1988}}
@phdthesis{Lee-THESIS-94,
Address = {Amsterdam},
Author = {{R. van Leeuwen}},
School = {Vrije Universitei},
Title = {Kohn-Sham potentials in density functional theory},
Type = {{PhD thesis}},
Year = {1994}}
@article{LeeYanPar-PRB-88,
Author = {C. Lee and W. Yang and R. G. Parr},
Journal = {Phys. Rev. B},
Pages = {785},
Volume = {37},
Year = {1988}}
@article{LefWya-JCP-83,
Author = {Claude Leforestier and Robert E. Wyatt},
Journal = {J. Chem. Phys.},
Pages = {2334},
Volume = {78},
Year = {1983}}
@article{LeiDobGro-JCC-99,
Author = {M. Lein and J. F. Dobson and E. K. U. Dobson},
Journal = {J. Comput. Chem.},
Pages = {12},
Volume = {20},
Year = {1999}}
@article{LeiGroPer-PRB-00,
Author = {Manfred Lein and E. K. U. Gross and John P. Perdew},
Journal = {Phys. Rev. B},
Pages = {13431},
Volume = {{61}},
Year = {2000}}
@article{LeiStoWerSav-CPL-97,
Author = {T. Leininger and H. Stoll and H.-J. Werner and A. Savin},
Date-Modified = {2019-05-13 20:50:04 +0200},
Journal = {Chem. Phys. Lett.},
Pages = {151},
Title = {Combining Long-Range Configuration Interaction With Short-Range Density Functionals},
Volume = {{275}},
Year = {1997}}
@article{LeiTou-AC-14,
Author = {T. Leininger and J. Toulouse},
Journal = {L'Actualit\'e Chimique},
Pages = {13-21},
Title = {{Relever le d\'efi de la r\'esolution de l'\'equation de Schr\"odinger}},
Volume = {382-383},
Year = {2014}}
@article{LemRogChe-PRA-95,
Author = {A. Lembarki and F. Rogemond and H. Chermette},
Journal = {Phys. Rev. A},
Pages = {3704},
Volume = {52},
Year = {1995}}
@article{LenBal-JCP-83,
Author = {J. H. van Lenthe and G. G. Balint-Kurti},
Journal = {J. Chem. Phys.},
Pages = {5699},
Volume = {78},
Year = {1983}}
@article{Len-JCP-80,
Author = {{B. H. Lengsfield III}},
Journal = {J. Chem. Phys.},
Pages = {382},
Volume = {73},
Year = {1980}}
@article{LenLiu-JCP-81,
Author = {{B. H. Lengsfield III and B. Liu}},
Journal = {J. Chem. Phys.},
Pages = {478},
Volume = {75},
Year = {1981}}
@article{LenLiu-JCP-81_fr,
Author = {{B. H. Lengsfield III et B. Liu}},
Journal = {J. Chem. Phys.},
Pages = {478},
Volume = {75},
Year = {1981}}
@article{LenVerPul-MP-91,
Author = {J. H. van Lenthe and J. Verbeek and P. Pulay},
Journal = {Mol. Phys.},
Pages = {1159},
Volume = {73},
Year = {1991}}
@article{LepMalPel-PRA-89,
Author = {M. B. Lepetit and J. P. Malrieu and M. Pelissier},
Journal = {Phys. Rev. A},
Pages = {981},
Volume = {39},
Year = {1989}}
@article{LesKra-JCP-66,
Author = {W. A. Lester and M. Krauss},
Journal = {J. Chem. Phys.},
Pages = {207},
Volume = {44},
Year = {1966}}
@article{LevBer-IJQC-68,
Author = {B. Levy and G. Berthier},
Journal = {Int. J. Quantum Chem.},
Pages = {307},
Volume = {2},
Year = {1968}}
@incollection{Lev-INC-95,
Address = {New York},
Author = {M. Levy},
Booktitle = {Density Functional Theory},
Editor = {E.K.U. Gross and R.M. Dreizler},
Publisher = {Plenum Press},
Title = {Coordinate scaling requirements for approximating exchange and correlation},
Year = {1995}}
@article{LevMarHan-JCP-96,
Author = {M. Levy and N. H. March and N. C. Handy},
Journal = {J. Chem. Phys.},
Pages = {1989},
Volume = {104},
Year = {1996}}
@article{LevNag-PRL-99,
Author = {M. Levy and A. Nagy},
Journal = {Phys. Rev. Lett.},
Pages = {4361},
Volume = {83},
Year = {1999}}
@incollection{LevPer-INC-85,
Address = {New York},
Author = {M. Levy and J. P. Perdew},
Booktitle = {Density Functional Methods in Physics},
Editor = {R. M. Dreizler and J. da Providencia},
Publisher = {Plenum},
Year = {1985}}
@article{LevPer-PRA-85,
Author = {M. Levy and J. P. Perdew},
Journal = {Phys. Rev. A},
Pages = {2010},
Volume = {32},
Year = {1985}}
@article{LevPer-PRB-93,
Author = {M. Levy and J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {11638},
Volume = {48},
Year = {1993}}
@article{LevPerSah-PRA-84,
Author = {M. Levy and J. P. Perdew and V. Sahni},
Journal = {Phys. Rev. A},
Pages = {2745},
Volume = {30},
Year = {1984}}
@article{Lev-PNAS-79,
Author = {M. Levy},
Journal = {Proc. Natl. Acad. Sci. U.S.A.},
Pages = {6062},
Volume = {76},
Year = {1979}}
@article{Lev-PRA-82,
Author = {M. Levy},
Journal = {Phys. Rev. A},
Pages = {1200},
Volume = {26},
Year = {1982}}
@article{Lev-PRA-91,
Author = {M. Levy},
Journal = {Phys. Rev. A},
Pages = {4637},
Volume = {43},
Year = {1991}}
@article{LevSov-PRA-84,
Author = {Z. H. Levine and P. Soven},
Journal = {Phys. Rev. A},
Pages = {625},
Volume = {29},
Year = {1984}}
@article{LevYanPar-JCP-85,
Author = {M. Levy and W. Yang and R. G. Parr},
Journal = {J. Chem. Phys.},
Pages = {2334},
Volume = {83},
Year = {1985}}
@article{LieCle-JCP-74a,
Author = {George C. Lie and Enrico Clementi},
Journal = {J. Chem. Phys.},
Pages = {1275},
Title = {Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms},
Volume = {60},
Year = {1974}}
@article{LieCle-JCP-74b,
Author = {George C. Lie and Enrico Clementi},
Journal = {J. Chem. Phys.},
Pages = {1288},
Title = {Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms},
Volume = {60},
Year = {1974}}
@article{Lie-IJQC-83,
Author = {E. H. Lieb},
Journal = {Int. J. Quantum Chem.},
Pages = {24},
Volume = {{24}},
Year = {1983}}
@article{LieOxf-IJQC-81,
Author = {E. H. Lieb and S. Oxford},
Journal = {Int. J. Quantum. Chem.},
Pages = {427},
Volume = {{19}},
Year = {1981}}
@misc{lifetimes-note1,
Note = {For $\ell=0$, $R_2(r)$ only diverges as $1/r$ at $r=0$ which is normalizable, i.e. $\int_0^\infty \text{d}r r^2 |R_2(r)|^2 < \infty$. However, even in this case, the expectation value of the Hamiltonian operator is infinite. For $\ell \geq 1$, $R_2(r)$ is not even normalizable.}}
@misc{lifetimes-note2,
Note = {The general solution of the Schr\"odinger equation given in Eqs.~(\ref{solR})-(\ref{solR2}) is valid for $Z\not=0$. For $Z=0$, $R_1(r)$ in Eq.~(\ref{solR1}) becomes identically zero, and should be replaced by a function which has the same expression as $R_2(r)$ with the substitution $\sqrt{-2E} \to -\sqrt{-2E}$. The continuum scattering states are then obtained as a linear combination of these two functions. However, our analysis of complex-energy states remains unchanged. Thus, our procedure for determining the lifetimes is still valid for $Z=0$.}}
@misc{lifetimes-note3,
Note = {Because we do not impose spherical symmetry in our calculations, we do not have exactly degenerate s, p, and d states.}}
@article{LikMorSen-PRB-97,
Author = {C. N. Likos and S. Moroni and G. Senatore},
Journal = {Phys. Rev. B},
Pages = {8867},
Volume = {{55}},
Year = {1997}}
@article{LilTavRotSeb-PRL-04,
Author = {O. A. von Lilienfeld and I. Tavernelli and U. Rothlisberger},
Journal = {Phys. Rev. Lett.},
Pages = {153004},
Volume = {93},
Year = {2004}}
@article{LimCarLuoMaOlsTruGag-JCTC-14,
Author = {{G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi}},
Journal = {J. Chem. Theory Comput.},
Pages = {3669},
Volume = {10},
Year = {2014}}
@article{LinRyuLiu-JCP-91,
Author = {R. Lindh and U. Ryu and B. Liu},
Journal = {J. Chem. Phys.},
Pages = {5889},
Volume = {{95}},
Year = {1991}}
@article{LinSal-AQC-03,
Author = {Ingvar Lindgren and Sten Salomonson},
Journal = {Adv. Quantum Chem.},
Pages = {95-117},
Title = {Differentiability in density-functional theory},
Volume = {43},
Year = {2003}}
@article{LinTsaLiCha-JCP-12,
Author = {Y.-S. Lin and C.-W. Tsai and G.-D. Li and J.-D. Chai},
Journal = {J. Chem. Phys.},
Pages = {154109},
Volume = {136},
Year = {2012}}
@article{LinZhaRap-JCP-00,
Author = {Xi Lin and Hongkai Zhang and Andrew M. Rappe},
Journal = {J. Chem. Phys.},
Pages = {2650},
Volume = {112},
Year = {2000}}
@article{LiuEggRefKroNea-JCP-17,
Author = {Zhen-Fei Liu and David A. Egger and Sivan Refaely-Abramson and Leeor Kronik and Jeffrey B. Neaton},
Journal = {J. Chem. Phys.},
Pages = {092326},
Volume = {146},
Year = {2017}}
@article{LiuParNag-PRA-95,
Author = {S. Liu and R. G. Parr and A. Nagy},
Journal = {Phys. Rev. A},
Pages = {2645},
Volume = {52},
Year = {1995}}
@article{LivBae-PCCP-07,
Author = {E. Livshits and R. Baer},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {2932},
Volume = {9},
Year = {2007}}
@article{LjuKovFerFoeSan-PRB-15,
Author = {M. P. Ljungberg and P. Koval and F. Ferrari and D. Foerster and D. S\'anchez-Portal},
Journal = {Phys. Rev. B},
Pages = {075422},
Volume = {92},
Year = {2015}}
@article{LocHea-JCP-07,
Author = {Rohini C. Lochan and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {164101},
Volume = {126},
Year = {2007}}
@article{Lon-DFS-65,
Author = {H. C. Longuet-Higgins},
Journal = {Discuss. Faraday Soc.},
Pages = {7},
Volume = {40},
Year = {1965}}
@article{Lon-ZP-30,
Author = {F. London},
Journal = {Z. Physik},
Pages = {245},
Volume = {63},
Year = {1930}}
@article{LooGil-WIRES-16,
Author = {Pierre-Francois Loos and Peter M. W. Gill},
Date-Modified = {2019-05-13 20:56:19 +0200},
Doi = {doi: 10.1002/wcms.1257},
Journal = {WIREs Comput. Mol. Sci.},
Pages = {410},
Title = {The Uniform Electron Gas},
Volume = {6},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1257}}
@article{LopGov-JCTC-11,
Author = {K. Lopata and N. Govind},
Journal = {J. Chem. Theory Comput.},
Pages = {1344},
Title = {Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores},
Volume = {7},
Year = {2011}}
@article{LopGov-JCTC-13,
Author = {K. Lopata and N. Govind},
Journal = {J. Chem. Theory Comput.},
Pages = {4939},
Volume = {9},
Year = {2013}}
@article{LopMaDruTowNee-PRE-06,
Author = {{P. L\'opez Rios, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs}},
Journal = {Phys. Rev. E},
Pages = {066701},
Title = {{Inhomogeneous backflow transformations in quantum Monte Carlo calculations}},
Volume = {74},
Year = {2006}}
@article{LopRamGarFer-JCP-87,
Author = {{R. L\'opez, G. Ram\'irez, J. M. Garc\'ia de la Vega and J. Fern\'andez Rico}},
Journal = {J. chim. phys.},
Pages = {695},
Volume = {{84}},
Year = {1987}}
@article{LosFdeAguMar-JPC-07,
Author = {{A. M. Losa, I. Fdez.-Galv\'an, M. A. Aguilar, and M. E. Mart\'in}},
Journal = {J. Phys. Chem. B},
Pages = {9864},
Volume = {111},
Year = {2007}}
@article{LotBar-JCP-11,
Author = {V. Lotrich and R. J. Bartlett},
Journal = {J. Chem. Phys.},
Pages = {184108},
Volume = {134},
Year = {2011}}
@article{Low-AP-56,
Author = {P.-O. L\"owdin},
Journal = {Adv. Phys.},
Pages = {1},
Volume = {5},
Year = {1956}}
@article{Low-JCP-50,
Author = {P.-O. L\"owdin},
Journal = {J. Chem. Phys.},
Pages = {365},
Volume = {18},
Year = {1950}}
@article{Low-RMP-63,
Author = {P.-O. L\"owdin},
Journal = {Rev. Mod. Phys.},
Pages = {496},
Volume = {35},
Year = {1963}}
@article{LowShu-PR-56,
Author = {P.-O. L\"owdin and H. Shull},
Journal = {Phys. Rev.},
Pages = {1730},
Volume = {101},
Year = {1956}}
@article{LufRefPacResRamKroPus-PRB-14,
Author = {D. L\"uftner and Sivan Refaely-Abramson and Michael Pachler and Roland Resel and Michael G. Ramsey and Leeor Kronik and Peter Puschnig},
Journal = {Phys. Rev. B},
Pages = {075204},
Volume = {90},
Year = {2014}}
@article{LuLiRocGal-PRL-09,
Author = {Deyu Lu and Yan Li and Dario Rocca and Giulia Galli},
Journal = {Phys. Rev. Lett.},
Pages = {206411},
Volume = {102},
Year = {2009}}
@article{LuNguGal-JCP-10,
Author = {Deyu Lu and Huy-Viet Nguyen and Giulia Galli},
Journal = {J. Chem. Phys.},
Pages = {154110},
Volume = {133},
Year = {2010}}
@article{LupHea-JCP-13,
Author = {E. Luppi and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {164121},
Title = {{The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction}},
Author = {J. M. Mercero and E. Valderrama and J. M. Ugalde},
Booktitle = {NATO-ASI Series in Metal-Ligand Interaction in Molecular-, Nano-, Micro, and Macro-systems in Complex Environments},
Editor = {N. Russo, D. R. Salahub and M. Witko},
Publisher = {Kluwer Academic Publishers},
Year = {2003}}
@article{MetRosRosTelTel-JCP-53,
Author = {N. Metropolis and A. W. Rosenbluth and M. N. Rosenbluth and A. H. Teller and E. Teller},
Journal = {J. Chem. Phys.},
Pages = {1087},
Title = {{Equations of state calculations by fast computing machines}},
Volume = {21},
Year = {1953}}
@article{MeyMulSch-JMS-96,
Author = {H. Meyer and T. M\"uller and A. Schweig},
Journal = {J. Mol. Struct. (Theochem)},
Pages = {55},
Volume = {306},
Year = {1996}}
@article{MieSavStoPre-CPL-89,
Author = {B. Miehlich and A. Savin and H. Stoll and H. Preuss},
Journal = {Chem. Phys. Lett.},
Pages = {200},
Volume = {157},
Year = {1989}}
@article{MieStoSav-MP-97,
Author = {B. Miehlich and H. Stoll and A. Savin},
Journal = {Mol. Phys.},
Pages = {527},
Title = {A correlation-energy density functional for multideterminantal wavefunctions},
Volume = {{91}},
Year = {1997}}
@article{Mil-PR-65,
Author = {{W. L. McMillan}},
Journal = {Phys. Rev.},
Pages = {A442},
Title = {{Ground state of liquid He$^4$}},
Volume = {138},
Year = {1965}}
@article{MisJezSza-PRL-03,
Author = {A. J. Misquitta and B. Jeziorski and K. Szalewicz},
Journal = {Phys. Rev. Lett.},
Pages = {033201},
Volume = {91},
Year = {2003}}
@article{Mit-PRA-81,
Author = {M. H. Mittleman},
Journal = {Phys. Rev. A},
Pages = {1167},
Volume = {24},
Year = {1981}}
@article{MiyAryKotSchUsuTer-PRB-02,
Author = {Miyake, T. and Aryasetiawan, F. and Kotani, T. and Schilfgaarde, M. v. and Usuda, M. and Terakura, K.},
Journal = {Phys. Rev. B.},
Pages = {245103},
Title = {Total energy of solids: An exchange and random-phase approximation correlation study},
Volume = {66},
Year = {2002}}
@book{Moi-BOOK-11,
Address = {Cambridge},
Author = {Nimrod Moiseyev},
Publisher = {Cambridge University Press},
Title = {Non-Hermitian Quantum Mechanics},
Year = {2011}}
@article{MolPle-PR-34,
Author = {C. M{\o}ller and M. S. Plesset},
Journal = {Phys. Rev.},
Pages = {618},
Volume = {46},
Year = {1934}}
@misc{Molpro-PROG-02,
Address = {Birmingham, UK},
Author = {R. D. Amos and A. Bernhardsson and A. Berning and P. Celani and D. L. Cooper and M. J. O. Deegan and A. J. Dobbyn and F. Eckert and C. Hampel and G. Hetzer and P. J. Knowles and T. Korona and R. Lindh and A. W. Lloyd and S. J. {McNicholas} and F. R. Manby and W. Meyer and M. E. Mura and A. Nicklass and P. Palmieri and R. Pitzer and G. Rauhut and M. {Sch\"{u}tz} and U. Schumann and H. Stoll and A. J. Stone and R. Tarroni and T. Thorsteinsson and H.-J. Werner},
Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2},
Year = {2002}}
@misc{Molpro-PROG-10,
Address = {Cardiff, UK},
Author = {H.-J. Werner and P. J. Knowles and G. Knizia and F. R. Manby and M. {Sch\"{u}tz} and P. Celani and T. Korona and R. Lindh and A. Mitrushenkov and G. Rauhut and K. R. Shamasundar and T. B. Adler and R. D. Amos and A. Bernhardsson and A. Berning and D. L. Cooper and M. J. O. Deegan and A. J. Dobbyn and F. Eckert and E. Goll and C. Hampel and A. Hesselmann and G. Hetzer and T. Hrenar and G. Jansen and C. K\"oppl and Y. Liu and A. W. Lloyd and R. A. Mata and A. J. May and S. J. McNicholas and W. Meyer and M. E. Mura and A. Nicklass and D. P. O'Neill and P. Palmieri and K. Pfl\"uger and R. Pitzer and M. Reiher and T. Shiozaki and H. Stoll and A. J. Stone and R. Tarroni and T. Thorsteinsson and M. Wang and A. Wolf},
Note = {see http://www.molpro.net},
Title = {MOLPRO, version 2010.1, a package of ab initio programs},
Year = 2010}
@misc{Molproshort-PROG-02,
Address = {Birmingham, UK},
Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2},
Year = {2002}}
@misc{Molproshort-PROG-08,
Address = {Cardiff, UK},
Author = {H.-J. Werner and P. J. Knowles and R. Lindh and F. R. Manby and M. {Sch\"{u}tz} and others},
Note = {see www.molpro.net},
Title = {MOLPRO, version 2008.2, a package of ab initio programs},
Year = {2008}}
@misc{Molproshort-PROG-10,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {Cardiff, UK, 2010, see \url{http://www.molpro.net}},
Title = {MOLPRO, version 2010.1, a package of ab initio programs}}
@misc{Molproshort-PROG-12,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {Cardiff, UK, 2012, see \url{http://www.molpro.net}},
Title = {MOLPRO, version 2012.1, a package of ab initio programs}}
@misc{Molproshort-PROG-15,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {{Cardiff, UK, 2015, see \url{http://www.molpro.net}}},
Title = {{MOLPRO, version 2015.1, a package of ab initio programs}}}
@misc{Molproweb-PROG-XX,
Note = {\url{http://www.molpro.net}},
Title = {MOLPRO, a package of ab initio programs}}
@article{MomShi-JCP-87,
Author = {T. Momose and T. Shida},
Journal = {J. Chem. Phys.},
Pages = {2832},
Volume = {87},
Year = {1987}}
@article{MorCepSen-PRL-95,
Author = {S. Moroni and D. M. Ceperley and G. Senatore},
Journal = {Phys. Rev. Lett.},
Pages = {689},
Volume = {75},
Year = {1995}}
@article{MorCohYan-JCP-06a,
Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {091102},
Volume = {124},
Year = {2006}}
@article{MorCohYan-JCP-06,
Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {201102},
Volume = {125},
Year = {2006}}
@article{MorCohYan-PRA-12,
Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang},
Journal = {Phys. Rev. A},
Pages = {042507},
Volume = {85},
Year = {2012}}
@article{MorCohYan-PRL-08,
Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang},
Journal = {Phys. Rev. Lett.},
Pages = {146401},
Volume = {100},
Year = {2008}}
@article{MorCohYan-PRL-09,
Author = {Mori-S\'anchez, Paula and Cohen, Aron and Yang, Weitao},
Journal = {Phys. Rev. Lett.},
Pages = {066403},
Title = {Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems},
Volume = {102},
Year = {2009}}
@article{MorMcmClaKimScu-JCTC-12,
Author = {M. A. Morales and J. McMinis and B. K. Clark and J. Kim and G. E. Scuseria},
Journal = {J. Chem. Theory Comput.},
Pages = {2181},
Volume = {8},
Year = {2012}}
@article{Mor-PR-29,
Author = {P. M. Morse},
Journal = {Phys. Rev.},
Pages = {57},
Volume = {34},
Year = {1929}}
@article{MorSen-PRB-91,
Author = {S. Moroni and G. Senatore},
Journal = {Phys. Rev. B},
Pages = {9864},
Volume = {{44}},
Year = {1991}}
@article{MorWuYan-JCP-05,
Author = {P. Mori-S{\'a}nchez and Q. Wu and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {062204},
Volume = {123},
Year = {2005}}
@article{MosJezSza-IJQC-93,
Author = {R. Moszynski and B. Jeziorski and K. Szalewicz},
Journal = {Int. J. Quantum. Chem.},
Pages = {409},
Volume = {45},
Year = {1993}}
@article{MosSan-IJQC-91,
Author = {F. Moscardo and E. San-Fabian},
Journal = {Int. J. Quantum. Chem.},
Pages = {23},
Volume = {{40}},
Year = {1991}}
@article{MosSan-PRA-91,
Author = {F. Moscard\'o and E. San-Fabi\'an},
Journal = {Phys. Rev. A},
Pages = {1549},
Volume = {44},
Year = {1991}}
@article{MosSchLeeKal-JCP-82,
Author = {J. W. Moskowitz and K. E. Schmidt and M. A. Lee and M. H. Kalos},
Journal = {J. Chem. Phys.},
Pages = {349},
Title = {{A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH}},
Volume = {77},
Year = {1982}}
@article{MosYabBon-TEC-66,
Author = {A. F. Moskvin and O. P. Yablonskii and L. F. Bondar},
Journal = {Theor. Exp. Chem.},
Pages = {636},
Volume = {2},
Year = {1966}}
@article{MugPalNavEgu-PR-04,
Author = {J. G. Muga and J. P. Palao and B. Navarro and I. L. Egusquiza},
Journal = {Phys. Rep.},
Pages = {357},
Volume = {395},
Year = {2004}}
@article{Mul-PLA-84,
Author = {A. M. K. M{\"u}ller},
Journal = {Phys. Lett. A},
Pages = {446},
Volume = {105},
Year = {1984}}
@article{murray:7145,
Author = {Christopher W. Murray and Nicholas C. Handy and Roger D. Amos},
Abstract = {Abstract The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation--dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several examples in order to demonstrate this relationship. This study is completed by illustrating the well-known isomorphism between the exchange hole and the square of the dominant localized orbital lying in the space region of the reference point of the exchange hole function. The implications of these relationships for the interpretation of common chemical concepts, such as delocalization, are discussed. },
Author = {Bastien Mussard and J\'anos G. \'Angy\'an},
Doi = {http://dx.doi.org/10.1016/j.comptc.2014.10.039},
Issn = {2210-271X},
Journal = {Computational and Theoretical Chemistry},
Keywords = {Topological analysis},
Note = {Special Issue: Understanding structure and reactivity from topology and beyond},
Number = {0},
Pages = {44 - 52},
Title = {Relationships between charge density response functions, exchange holes and localized orbitals},
Note = {See Supplementary Information for details on the calculation of the sums over spins in Eqs.~(\ref{epsxC}) and (\ref{epsxB}), details on the calculation of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}), and for a Mathematica notebook containing the complete expressions of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}) and of the Pad\'e approximants in Eqs.~(\ref{PadeC}) and~(\ref{PadeB}).}}
@article{parr:3801,
Author = {Robert G. Parr and Robert A. Donnelly and Mel Levy and William E. Palke},
Journal = {The Journal of Chemical Physics},
Number = {8},
Pages = {3801-3807},
Publisher = {AIP},
Title = {Electronegativity: The density functional viewpoint},
Title = {Density-Functional Theory of Atoms and Molecules},
Year = {1989}}
@article{PasGidPer-PRA-13,
Author = {E. Pastorczak and N. I. Gidopoulos and K. Pernal},
Journal = {Phys. Rev. A},
Pages = {062501},
Volume = {87},
Year = {2013}}
@article{PatCenJezJezSza-JPCA-07,
Author = {Konrad Patkowski and Wojciech Cencek and M. Jeziorska and B. Jeziorski and Krzysztof Szalewicz},
Journal = {J. Phys. Chem. A},
Pages = {7611},
Volume = {111},
Year = {2007}}
@article{PatVas-PRB-72,
Author = {K. N. Pathak and P. Vashishta},
Journal = {Phys. Rev. B.},
Pages = {3649},
Volume = {{7}},
Year = {1972}}
@book{Pauncz-BOOK-79,
Address = {New York},
Author = {R. Pauncz},
Publisher = {Plenum Press},
Title = {Spin Eigenfunctions},
Year = {1979}}
@article{PauPilTouEll-JCP-10,
Author = {Fran\c{c}oise Pauzat and Julien Pilm\'e and Julien Toulouse and Yves Ellinger},
Journal = {J. Chem. Phys.},
Pages = {054301},
Title = {About the collapse of the 3.3 µm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment},
Volume = {133},
Year = {2010}}
@article{PeaBenHelToz-JCP-08,
Author = {M. J. Peach and P. Benfield and T. Helgaker and D. J. Tozer},
Journal = {J. Chem. Phys.},
Pages = {044118},
Volume = {128},
Year = {2008}}
@article{PeaCohToz-PCCP-06,
Author = {M. J. G. Peach and A. J. Cohen and D. J. Tozer},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4543},
Volume = {8},
Year = {2006}}
@article{PeaHelSalKeaLutTozHan-PCCP-06,
Author = {M. J. G. Peach and T. Helgaker and P. Salek and T. W. Keal and O. B. Lutn{\ae}s and D. J. Tozer and N. C. Handy},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {558},
Volume = {8},
Year = {2006}}
@article{PeaTeaHelToz-JCTC-15,
Author = {M. J. G. Peach and A. M. Teale and T. Helgaker and D. J. Tozer},
Journal = {J. Chem. Theory Comput.},
Pages = {5262},
Volume = {11},
Year = {2015}}
@article{PeaToz-JPCA-12,
Author = {M. J. G. Peach and D. J. Tozer},
Journal = {J. Phys. Chem. A},
Pages = {9783},
Volume = {116},
Year = {2012}}
@misc{PedJen-JJJ-XX,
Author = {J. K. Pedersen and H. J. A. Jensen},
Note = {(unpublished)},
Title = {{A second order MCSCF-DFT hybrid algorithm}}}
@misc{PedJen-JJJ-XX_fr,
Author = {J. K. Pedersen and H. J. A. Jensen},
Note = {non publi{\'e}}}
@phdthesis{Ped-THESIS-04,
Address = {Odense},
Author = {J. K. Pedersen},
School = {University of Southern Denmark},
Title = {Description of correlation and relativistic effects in calculations of molecular properties},
Type = {{PhD thesis}},
Year = {2004}}
@article{PeiNecWar-PRA-03,
Author = {K. Peirs and D. Van Neck and M. Waroquier},
Eid = {012505},
Issue = {1},
Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)},
Keywords = {density functional theory; atomic structure; Green's function methods; ab initio calculations},
Numpages = {12},
Page = {012505},
Publisher = {APS},
Title = {Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms},
Author = {J. P. Perdew and K. Burke and M. Ernzerhof},
Journal = {Phys. Rev. Lett.},
Pages = {3865},
Title = {Generalized Gradient Approximation Made Simple},
Volume = {77},
Year = {1996}}
@article{PerCheVosJacPedSinFio-PRB-92,
Author = {J. P. Perdew and J. A. Chevary and S. H. Vosko and K. A. Jackson and M. R. Pederson and D. J. Singh and C. Fiolhais},
Journal = {Phys. Rev. B},
Pages = {6671},
Volume = {{46}},
Year = {1992}}
@book{PerEngDreGroGodNogCasMar-BOOK-03,
Address = {Berlin},
Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques},
Publisher = {Springer},
Series = {Vol. 620 of Lecture Notes in Physics},
Title = {A Primer in Density Functional Theory},
Year = {2003}}
@article{PerErnBur-JCP-96,
Author = {J. P. Perdew and M. Ernzerhof and K. Burke},
Journal = {J. Chem. Phys},
Pages = {9982},
Volume = {105},
Year = {1996}}
@article{PerErnBurSav-IJQC-97,
Author = {J. P. Perdew and M. Ernzerhof and K. Burke and A. Savin},
Journal = {Int. J. Quantum Chem.},
Pages = {197},
Volume = {{61}},
Year = {1997}}
@article{PerGieGriBae-JCP-07,
Author = {K. Pernal and K. Giesbertz and O. Gritsenko and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {214101},
Volume = {127},
Year = {2007}}
@article{PerGriBae-PRA-07,
Author = {K. Pernal and O. Gritsenko and E. J. Baerends},
Journal = {Phys. Rev. A},
Pages = {012506},
Volume = {75},
Year = {2007}}
@article{Per-IJQC-93,
Author = {J. P. Perdew},
Journal = {Int. J. Quantum. Chem.: Quantum Chem. Symp.},
Pages = {93},
Volume = {27},
Year = {1993}}
@incollection{Per-INC-91,
Address = {berlin},
Author = {J. P. Perdew},
Booktitle = {Electronic Structure of Solids '91},
Editor = {P. Ziesche and H. Eschrig},
Publisher = {Akademie Verlag},
Year = {1991}}
@article{Per-JCP-12,
Author = {K. Pernal},
Journal = {J. Chem. Phys.},
Pages = {184105},
Title = {{Excitation energies from range-separated time-dependent density and density matrix functional theory}},
Volume = {136},
Year = {2012}}
@article{PerLanSah-PRL-77,
Author = {J. P. Perdew and D. C. Langreth and V. Sahni},
Journal = {Phys. Rev. Lett.},
Pages = {1030},
Volume = {{38}},
Year = {1977}}
@article{PerLev-PRL-83,
Author = {J. P. Perdew and M. Levy},
Journal = {Phys. Rev. Lett.},
Pages = {1884},
Volume = {51},
Year = {1983}}
@article{PerMcMZun-PRA-81,
Author = {J. P. Perdew and E. R. McMullen and A. Zunger},
Journal = {Phys. Rev. A},
Pages = {2785},
Volume = {{23}},
Year = {1981}}
@article{PerParLevBal-PRL-82,
Author = {J. P. Perdew and R. G. Parr and M. Levy and J. L. Balduz},
Journal = {Phys. Rev. Lett.},
Pages = {1691},
Title = {Density-functional theory for fractional particle number: Derivative discontinuity of the energy},
Volume = {49},
Year = {1982}}
@article{PerPerMorIll-JCC-07,
Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and I. De P. R. Moreira and F. Illas},
Journal = {J. Comput. Chem.},
Pages = {2559},
Volume = {28},
Year = {2007}}
@article{PerPerSan-JCP-07,
Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and J. C. Sancho-Garc\'ia},
Journal = {J. Chem. Phys.},
Pages = {104102},
Title = {Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers},
Volume = {127},
Year = {2007}}
@article{Per-PRA-10,
Author = {Katarzyna Pernal},
Journal = {Phys. Rev. A},
Pages = {052511},
Volume = {81},
Year = {2010}}
@article{Per-PRB-86,
Author = {J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {8822},
Volume = {{33}},
Year = {1986}}
@article{Per-PRL-85,
Author = {J. P. Perdew},
Journal = {Phys. Rev. Lett.},
Pages = {1665},
Volume = {{55}},
Year = {1985}}
@article{PerSavBur-PRA-95,
Author = {J. P. Perdew and A. Savin and K. Burke},
Journal = {Phys. Rev. A},
Pages = {4531},
Title = {{Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory}},
Volume = {51},
Year = {1995}}
@article{PerWan2-PRB-92,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {12947},
Volume = {{46}},
Year = {1992}}
@article{PerWan-PRB-86,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {8800},
Volume = {{33}},
Year = {1986}}
@article{PerWan-PRB-92,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {13244},
Volume = {45},
Year = {1992}}
@article{PerZun-PRB-81,
Author = {J. P. Perdew and A. Zunger},
Journal = {Phys. Rev. B},
Pages = {5048},
Volume = {23},
Year = {1981}}
@article{PetDun-JCP-02,
Author = {{K. A. Peterson and T. H. Dunning, Jr}},
Journal = {J. Chem. Phys.},
Pages = {10548},
Volume = {117},
Year = {2002}}
@article{PetDun-JPC-95,
Author = {{K. A. Peterson and T. H. Dunning Jr.}},
Journal = {J. Phys. Chem.},
Pages = {3898},
Volume = {99},
Year = {1995}}
@article{PetGosGro-PRL-96,
Author = {M. Petersilka and U. J. Gossmann and E. K. U. Gross},
Journal = {Phys. Rev. Lett.},
Pages = {1212},
Volume = {76},
Year = {1996}}
@article{PetGro-IJQC-96,
Author = {M. Petersilka and E. K. U. Gross},
Journal = {Int. J. Quantum Chem. Symp.},
Pages = {1393},
Volume = {30},
Year = {1996}}
@article{PetHolChaNigUmr-PRL-12,
Author = {F. R. Petruzielo and A. A. Holmes and H. J. Changlani and M. P. Nightingale and C. J. Umrigar},
Journal = {Phys. Rev. Lett.},
Pages = {230201},
Title = {Semistochastic Projector Monte Carlo Method},
Volume = {109},
Year = {2012}}
@article{PetKenDun-JCP-93b,
Author = {{K. A. Peterson, R. A. Kendall and T. H. Dunning Jr.}},
Journal = {J. Chem. Phys.},
Pages = {9790},
Volume = {99},
Year = {1993}}
@article{PetTouUmr-JCP-11,
Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {064104},
Title = {Basis set construction for molecular electronic structure theory: Natural orbital and Gauss--Slater basis for smooth pseudopotentials},
Volume = {134},
Year = {2011}}
@article{PetTouUmr-JCP-12,
Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar},
Date-Modified = {2019-05-13 20:57:32 +0200},
Journal = {J. Chem. Phys.},
Pages = {124116},
Title = {{Approaching Chemical Accuracy With Quantum Monte Carlo}},
Volume = {136},
Year = {2012}}
@article{PevHea-JCP-13,
Author = {Roberto Peverati and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {024110},
Title = {Orbital optimized double-hybrid density functionals},
Volume = {139},
Year = {2013}}
@article{PevTru-JPCL-11,
Author = {Roberto Peverati and Donald G. Truhlar},
Journal = {J. Phys. Chem. Lett.},
Pages = {2810},
Volume = {2},
Year = {2011}}
@article{PevTru-JPCL-12,
Author = {Roberto Peverati and Donald G. Truhlar},
Journal = {J. Phys. Chem. Lett.},
Pages = {117},
Volume = {3},
Year = {2012}}
@article{PevTru-PTRSA-14,
Abstract = {Kohn{\textendash}Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange{\textendash}correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading{\textemdash}as a long-range goal{\textemdash}to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed{\textemdash}building on earlier work of our group{\textemdash}a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.},
Author = {Peverati, Roberto and Truhlar, Donald G.},
Doi = {10.1098/rsta.2012.0476},
Isbn = {1471-2962},
Issn = {1364-503X},
Journal = {Phil. Trans. R. Soc. A},
Note = {preprint at http://arxiv.org/abs/1212.0944},
Number = {2011},
Pages = {20120476},
Publisher = {The Royal Society},
Title = {Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics},
Author = {J. J. Phillips and A. A. Kananenka and D. Zgid},
Journal = {J. Chem. Phys.},
Pages = {194108},
Volume = {142},
Year = {2015}}
@article{PicGos-MP-73,
Author = {B. T. Pickup and O. Goscinski},
Journal = {Mol. Phys.},
Pages = {1013},
Volume = {26},
Year = {1973}}
@book{PinNoz-BOOK-89,
Author = {D. Pines and P. Nozi\`eres},
Publisher = {Addison-Wesley Publishing Company},
Title = {The Theory of Quantum Liquids},
Year = {1989}}
@article{PisDov-IJQC-80,
Author = {C. Pisani and R. Dovesi},
Journal = {Int. J. Quantum Chem.},
Pages = {501},
Volume = {17},
Year = {1980}}
@article{PisMasCasHalSchUsv-JCC-08,
Author = {C. Pisani and L. Maschio and S. Casassa and M. Halo and M. Sch\"utz and D. Usvyat},
Journal = {J. Comput. Chem.},
Pages = {2113},
Volume = {29},
Year = {2008}}
@article{BytLaiRuedenJCP05,
Author = {Bytautas,Laimutis and Ruedenberg,Klaus},
Doi = {10.1063/1.1869493},
Eprint = {https://doi.org/10.1063/1.1869493},
Journal = {The Journal of Chemical Physics},
Number = {15},
Pages = {154110},
Title = {Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine},
Url = {https://doi.org/10.1063/1.1869493},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1869493}}
@article{pittner:10275,
Author = {Jiri Pittner and Petr Nachtigall and Petr Carsky and Jozef Masik and Ivan Hubac},
Title = {Assessment of the single-root multireference Brillouin--Wigner coupled- cluster method: Test calculations on CH[sub 2], SiH[sub 2], and twisted ethylene},
Author = {R. Pollet and F. Colonna and T. Leininger and H. Stoll and H.-J. Werner and A. Savin},
Journal = {Int. J. Quantum. Chem.},
Pages = {84},
Title = {Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory},
Volume = {{91}},
Year = {2003}}
@article{PolSavLeiSto-JCP-02,
Author = {R. Pollet and A. Savin and T. Leininger and H. Stoll},
Journal = {J. Chem. Phys.},
Pages = {1250},
Title = {Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules},
Volume = {{116}},
Year = {2002}}
@phdthesis{Pol-THESIS-01,
Author = {R. Pollet},
School = {Universit\'e Paris 6},
Title = {D\'eveloppement et applications d'une m\'ethode g\'en\'eralisant la th\'eorie de la fonctionnelle de la densit\'e \`a plusieurs d\'eterminants de Slater},
Type = {Th\`ese de doctorat},
Year = {2001}}
@article{Pop-RMP-99,
Author = {J. A. Pople},
Date-Modified = {2019-05-13 20:11:17 +0200},
Journal = {Rev. Mod. Phys.},
Pages = {1267},
Title = {{Nobel Lecture: Quantum Chemical Models}},
Volume = {{71}},
Year = {1999}}
@article{PorDer-PRA-02,
Author = {S. G. Porsev and A. Derevianko},
Journal = {Phys. Rev. A},
Pages = {020701(R)},
Volume = {65},
Year = {2002}}
@article{PraWooPetDunWil-TCA-11,
Author = {{B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., and A. K. Wilson}},
Journal = {Theor. Chem. Acc.},
Pages = {69},
Volume = {128},
Year = {2011}}
@article{PreBevFah-PRB-02,
Author = {David Prendergast and David Bevan and Stephen Fahy},
Journal = {Phys. Rev. B},
Pages = {155104},
Volume = {66},
Year = {2002}}
@article{PreNolFilFahGre-JCP-01,
Author = {D. Prendergast and M. Nolan and C. Filippi and S. Fahy and J. C. Greer},
Journal = {J. Chem. Phys.},
Pages = {1626},
Volume = {{115}},
Year = {2001}}
@book{PreTeuVetFla-BOOK-92,
Address = {Cambridge},
Author = {W. Press and S. Teukolsky and W. Vetterling and B. Flannery},
Publisher = {Cambridge University Press},
Title = {Numerical Recipes},
Year = {1992}}
@article{Pul-MP-69,
Author = {P. Pulay},
Journal = {Mol. Phys.},
Pages = {197},
Volume = {17},
Year = {1969}}
@article{PurZhaKra-JCP-09,
Author = {W. Purwanto and S. Zhang and H. Krakauer},
Journal = {J. Chem. Phys.},
Pages = {094107},
Volume = {130},
Year = {2009}}
@misc{Qmc-PROG-XX,
Note = {QMCMOL, a quantum Monte Carlo program written by R. Assaraf, F. Colonna, X. Krokidis, P. Reinhardt and coworkers.},
Title = {QUANTUM ESPRESSO, an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale}}
@article{RabBaeNeu-PRB-15,
Author = {E. Rabani and R. Baer and D. Neuhauser},
Journal = {Phys. Rev. B},
Pages = {235302},
Volume = {91},
Year = {2015}}
@article{rabinovitch:1807,
Author = {B. S. Rabinovitch and John E. Douglas and F. S. Looney},
Journal = {The Journal of Chemical Physics},
Number = {11},
Pages = {1807-1808},
Publisher = {AIP},
Title = {The Thermal Trans-Cis Isomerization of Dideuteroethylene},
Note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).}}
@incollection{RebTouSav-INC-13,
Author = {E. Rebolini and J. Toulouse and A. Savin},
Booktitle = {Electronic Structure and Reactivity},
Editor = {S. K. Ghosh and P. K. Chattaraj},
Note = {preprint at http://arxiv.org/abs/1304.1314},
Pages = {367-390},
Publisher = {CRC Press},
Series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1},
Title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule},
Year = {2013}}
@misc{RebTouSav-JJJ-XX-note,
Note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.}}
@article{RebTouTeaHelSav-JCP-14,
Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin},
Doi = {http://dx.doi.org/10.1063/1.4890652},
Journal = {Journal of Chemical Physics},
Pages = {044123},
Title = {Excitation energies along a range-separated adiabatic connection},
Author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jurgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler},
Journal = {New J. Phys.},
Pages = {053020},
Volume = {14},
Year = {2012}}
@article{RenRinJoaSch-JMS-12,
Affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany},
Author = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias},
Author = {M. W. Schmidt and K. K. Baldridge and J. A. Boatz and S. T. Elbert and M. S. Gordon and J. H. Jensen and S. Koseki and N. Matsunaga and K. A. Nguyen and S. J. Su and T. L. Windus and M. Dupuis and J. A. Montgomery},
Journal = {J. Comput. Chem.},
Pages = {1347},
Volume = {{14}},
Year = {1993}}
@article{SchBudFil-JCP-04,
Author = {Friedemann Schautz and F. Buda and Claudia Filippi},
Journal = {J. Chem. Phys.},
Pages = {5836},
Volume = {121},
Year = {2004}}
@article{SchDidElsSunGurChaLiWin-JCIM-07,
Author = {K. L. Schuchardt and B. T. Didier and T. Elsethagen and L. Sun and V. Gurumoorthi and J. Chase and J. Li and T. L. Windus},
Journal = {J. Chem. Inf. Model.},
Pages = {1045},
Volume = {47},
Year = {2007}}
@article{SchFah-JCP-02,
Author = {Friedemann Schautz and Stephen Fahy},
Journal = {J. Chem. Phys.},
Pages = {3533},
Volume = {116},
Year = {2002}}
@article{SchFil-JCP-04,
Author = {F. Schautz and C. Filippi},
Journal = {J. Chem. Phys.},
Pages = {10931},
Title = {{Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene}},
Volume = {120},
Year = {2004}}
@article{SchGor-ARPC-98,
Author = {M. W. Schmidt and M. S. Gordon},
Journal = {Annu. Rev. Phys. Chem.},
Pages = {233},
Title = {{The construction and interpretation of MCSCF wavefunctions}},
Volume = {49},
Year = {1998}}
@article{SchGriBae-JCP-99,
Author = {P.R.T. Schipper and O.V. Gritsenko and E.J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {4056},
Volume = {{111}},
Year = {1999}}
@article{SchGriBae-TCA-98,
Author = {P. R. T. Schipper and O. V. Gritsenko and E. J. Baerends},
Journal = {Theor. Chem. Acc.},
Pages = {329},
Volume = {99},
Year = {1998}}
@article{SchGriGisBae-JCP-00,
Author = {{P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends}},
Journal = {J. Chem. Phys.},
Pages = {1344},
Volume = {112},
Year = {2000}}
@article{SchGri-PCCP-06,
Author = {T. Schwabe and S. Grimme},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4398},
Title = {Towards chemical accuracy for thermodynamics of large molecules:new hybrid density functionals including non-local correlation effects},
Volume = {8},
Year = {2006}}
@article{SchGri-PCCP-07,
Author = {T. Schwabe and S. Grimme},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3397},
Volume = {9},
Year = {2007}}
@article{SchHetWer-JCP-99,
Author = {M. Sch\"utz and G. Hetzer and H.-J. Werner},
Journal = {J. Chem. Phys.},
Pages = {5691},
Volume = {111},
Year = {1999}}
@incollection{Sch-INC-63,
Address = {New York and London},
Author = {C. Schwartz},
Booktitle = {Methods in Computational Physics, Vol. 2},
Editor = {B. Alder and S. Fernbach and M. Rotenberg},
Pages = {241-266},
Publisher = {Academic Press},
Year = {1963}}
@incollection{Sch-INC-87,
Address = {Berlin Heidelberg},
Author = {K. E. Schmidt},
Booktitle = {Models and Methods in Few-Body Physics, Lecture Notes in Physics Vol. 273},
Editor = {L. S. Ferreira and A. C. Fonseca and L. Streit},
Pages = {363-407},
Publisher = {Springer},
Title = {{Variational and Green's function Monte Carlo calculations of few-body systems}},
Year = {1987}}
@article{SchKoc-PRA-00,
Author = {R. Schnabel and M. Kock},
Journal = {Phys. Rev. A},
Pages = {062506},
Volume = {61},
Year = {2000}}
@article{Sch-PR-62,
Author = {C. Schwartz},
Journal = {Phys. Rev.},
Pages = {1015},
Volume = {126},
Year = {1962}}
@article{Sch-PRA-82,
Author = {J. Schirmer},
Journal = {Phys. Rev. A},
Pages = {2395},
Volume = {26},
Year = {1982}}
@article{Sch-PRB-97,
Author = {Arno Schindlmayr},
Journal = {Phys. Rev. B},
Pages = {3528},
Volume = {{56}},
Year = {1997}}
@article{Sch-SCI-86,
Author = {H. F. Schaefer},
Journal = {Science},
Pages = {1100},
Volume = {231},
Year = {1986}}
@article{SchZhaTru-JPCA-05,
Author = {N. E. Schultz and Y. Zhao and D. G. Truhlar},
Journal = {J. Phys. Chem. A},
Pages = {11127},
Volume = {109},
Year = {2005}}
@article{ScuAya-JCP-99,
Author = {G. E. Scuseria and P. Y. Ayala},
Journal = {J. Chem. Phys.},
Pages = {8330},
Title = {{Linear scaling coupled cluster and perturbation theories in the atomic orbital basis}},
Volume = {111},
Year = {1999}}
@article{ScuHenSor-JCP-08,
Author = {G. E. Scuseria and T. M. Henderson and D. C. Sorensen},
Journal = {J. Chem. Phys.},
Pages = {231101},
Volume = {129},
Year = {2008}}
@article{SeiGorSav-PRA-07,
Author = {M. Seidl and P. Gori-Giorgi and A. Savin},
Journal = {Phys. Rev. A},
Pages = {042511},
Volume = {75},
Year = {2007}}
@article{SeiGorVogMajLev-PRB-96,
Author = {A. Seidl and A. G\"orling and P. Vogl and J. A. Majewski and M. Levy},
Journal = {Phys. Rev. B},
Pages = {3764},
Volume = {53},
Year = {1996}}
@article{SeiPerKur-PRA-00,
Author = {M. Seidl and John P. Perdew and S. Kurth},
Journal = {Phys. Rev. A},
Pages = {012502},
Volume = {62},
Year = {2000}}
@article{SeiPerKur-PRL-00,
Author = {M. Siedl and J. P. Perdew and S. Kurth},
Journal = {Phys. Rev. Lett.},
Pages = {5070},
Volume = {84},
Year = {2000}}
@article{SeiPerLev-PRA-99,
Author = {M. Seidl and J. P. Perdew and M. Levy},
Journal = {Phys. Rev. A},
Pages = {51},
Volume = {59},
Year = {1999}}
@article{SekMaeKamHir-JCP-07,
Author = {H. Sekino and Y. Maeda and M. Kamiya and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {014107},
Volume = {126},
Year = {2007}}
@article{SekMaeKam-MP-05,
Author = {H. Sekino and Y. Maeda and M. Kamiya},
Journal = {Mol. Phys.},
Pages = {2183},
Volume = {103},
Year = {2005}}
@article{SenHedAlaKneFro-MP-16,
Author = {B. Senjean and E. D. Hedeg{\aa}rd and Md. M. Alam and S. Knecht and E. Fromager},
Journal = {Mol. Phys.},
Pages = {968},
Volume = {114},
Year = {2016}}
@article{SenKneJenFro-PRA-15,
Author = {B. Senjean and S. Knecht and H. J. Aa. Jensen and E. Fromager},
Journal = {Phys. Rev. A},
Pages = {012518},
Volume = {92},
Year = {2015}}
@article{ShaDewLatGro-PRB-08,
Author = {S. Sharma and J. K. Dewhurst and N. N. Lathiotakis and E. K. U. Gross},
Journal = {Phys. Rev. B},
Pages = {201103(R)},
Title = {Reduced density matrix functional for many-electron systems},
Volume = {78},
Year = {2008}}
@article{ShaHib-Angew09,
Author = {W. Wu and J. Gu and J. Song and S. Shaik and P. C. Hiberty},
Journal = {Angew. Chem. Int. Ed.},
Pages = {1407},
Volume = {48},
Year = {2009}}
@book{ShaHib-BOOK-08,
Author = {S. Shaik and P. C. Hiberty},
Publisher = {John Wiley \& Sons, Inc},
Title = {A Chemist's Guide to Valence Bond Theory},
Year = {2008}}
@article{ShaHib-ChemEurJ07,
Author = {S. Shaik and D. Danovich and B. Silvi and D. L. Lauvergnat and P. C. Hiberty},
Journal = {Chem. Eur. J.},
Pages = {6358},
Volume = {11},
Year = {2005}}
@article{ShaHib-NatChem09,
Author = {S. Shaik and D. Danovich and W. Wu and P. C. Hiberty},
Journal = {Nat. Chem.},
Pages = {443},
Volume = {1},
Year = {2009}}
@article{ShaHor-PR-53,
Author = {R. T. Sharp and G. K. Horton},
Journal = {Phys. Rev.},
Pages = {317},
Volume = {90},
Year = {1953}}
@incollection{Sha-INC-71,
Address = {New York},
Author = {L. J. Sham},
Booktitle = {Computational Methods in Band Theory},
Editor = {P. Marcus and J. F. Janak and A. R. Williams},
Publisher = {Plenum},
Year = {1971}}
@article{Sha-PRA-70,
Author = {L. J. Sham},
Journal = {Phys. Rev. A},
Pages = {969},
Volume = {1},
Year = {1970}}
@article{ShaSavJenTou-JCP-12,
Author = {K. Sharkas and A. Savin and H. J. Aa. Jensen and J. Toulouse},
Journal = {J. Chem. Phys.},
Pages = {044104},
Title = {A multiconfigurational hybrid density-functional theory},
Volume = {137},
Year = {2012}}
@article{ShaSch-PRL-83,
Author = {L. J. Sham and M. Schl\"uter},
Journal = {Phys. Rev. Lett.},
Pages = {1888},
Volume = {51},
Year = {1983}}
@article{ShaShu-Angew-99,
Author = {S. Shaik and A. Shurki},
Journal = {Angew. Chem. Int. Ed.},
Pages = {586},
Volume = {38},
Year = {1999}}
@article{ShaTha-JPB-84,
Author = {B. S. Sharma and A. J. Thakkar},
Journal = {J. Phys. B},
Pages = {3405},
Volume = {17},
Year = {1984}}
@article{ShaTouMasCiv-JCP-14,
Author = {K. Sharkas and J. Toulouse and L. Maschio and B. Civalleri},
Journal = {J. Chem. Phys.},
Pages = {044105},
Title = {Double-hybrid density-functional theory applied to molecular crystals},
Volume = {141},
Year = {2014}}
@article{ShaTouSav-JCP-11,
Author = {K. Sharkas and J. Toulouse and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {064113},
Title = {Double-hybrid density-functional theory made rigorous},
Volume = {134},
Year = {2011}}
@article{SheBooGruAla-PRB-12,
Author = {Shepherd, James J. and Booth, George and Grueneis, Andreas and Alavi, Ali},
Journal = {{Phys. Rev. B}},
Number = {{8}},
Title = {{Full configuration interaction perspective on the homogeneous electron gas}},
Volume = {{85}},
Year = {{2012}}}
@article{SheHenScu-PRL-14,
Author = {James J. Shepherd and Thomas M. Henderson and Gustavo E. Scuseria},
Journal = {Phys. Rev. Lett.},
Pages = {133002},
Volume = {112},
Year = {2014}}
@article{SheLeiVanSch-JCP-98,
Author = {C. D. Sherrill and M. L. Leininger and T. J. Van Huis and H. F. Schaefer},
Journal = {J. Chem. Phys.},
Pages = {1040},
Volume = {108},
Year = {1998}}
@article{SheMenGriBae-JCP-13,
Author = {X. W. Sheng and {\L}. M. Mentel and O. V. Gritsenko and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {164105},
Volume = {138},
Year = {2013}}
@article{SheShaSim-JCP-82,
Author = {R. Shepard and I. Shavitt and J. Simons},
Journal = {J. Chem. Phys.},
Pages = {543},
Volume = {76},
Year = {1982}}
@article{ShiHirHir-PRA-06,
Author = {Yasuteru Shigeta and Kimihiko Hirao and So Hirata},
Journal = {Phys. Rev. A},
Pages = {010502},
Volume = {73},
Year = {2006}}
@article{ShiMar-PRB-93,
Author = {E. L. Shirley and R. M. Martin},
Journal = {Phys. Rev. B},
Pages = {15404},
Volume = {47},
Year = {1993}}
@article{ShiMck-JCP-71,
Author = {T.-I. Shibuya and V. McKoy},
Journal = {J. Chem. Phys.},
Pages = {1738},
Volume = {54},
Year = {1971}}
@article{ShiMck-PRA-70,
Author = {T.-I. Shibuya and V. McKoy},
Journal = {Phys. Rev. A},
Pages = {2208},
Volume = {2},
Year = {1979}}
@misc{Shi-UNP-XX,
Note = {We used the code of E. Shirley to generate norm-conserving Hartree-Fock pseudopotential according to the construction of D. Vanderbilt, Phys. Rev. B {\bf 32}, 8412 (1985).}}
@article{Sini-90,
Author = {G. Sini and G. Ohanessian and P. C. Hiberty and S. S. Shaik},
Journal = {J. Am. Chem. Soc.},
Pages = {1407},
Volume = {112},
Year = {1990}}
@article{Sin-JCP-62,
Author = {O. Sinano\u{g}lu},
Journal = {J. Chem. Phys.},
Pages = {3198},
Volume = {{36}},
Year = {1962}}
@article{SinTosLanSjo-PR-68,
Author = {K. S. Singwi and M. P. Tosi and R. H. Land and A. Sj\"{o}lander},
Journal = {Phys. Rev.},
Pages = {589},
Volume = {{176}},
Year = {1968}}
@article{SisAbaMauGaaSchLop-JCP-16,
Author = {Adonay Sissay and Paul Abanador and F. Mauger and Mette Gaarde and Kenneth J. Schafer and Kenneth Lopata},
Journal = {J. Chem. Phys.},
Pages = {094105},
Volume = {145},
Year = {2016}}
@article{SlaManWilWoo-PR-69,
Author = {J. Slater and J.B. Mann and T.M. Wilson and J.H. Wood},
Journal = {Phys. Rev.},
Pages = {672},
Volume = {184},
Year = {1969}}
@article{Sla-PR-51,
Author = {J. C. Slater},
Journal = {Phys. Rev.},
Pages = {385},
Volume = {81},
Year = {1951}}
@article{SliKry-JCP-02,
Author = {L. V. Slipchenko and A. I. Krylov},
Journal = {J. Chem. Phys.},
Pages = {4694},
Volume = {117},
Year = {2002}}
@article{SmiDelBukGraFab-JCC-16,
Author = {{S. \'Smiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano}},
Journal = {J. Comput. Chem.},
Pages = {2081},
Title = {Accurate Kohn--Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods},
Volume = {37},
Year = {2016}}
@article{SmiFraMusBukGraLupTou-JCP-16,
Author = {S. \'Smiga and O. Franck and B. Mussard and A. Buksztel and I. Grabowski and E. Luppi and J. Toulouse},
Doi = {http://dx.doi.org/10.1063/1.4964319},
Journal = {J. Chem. Phys.},
Pages = {144102},
Title = {Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method},
Author = {Taylor, D. E. and \'Angy\'an, J. G. and Galli, G. and Zhang, C. and Gygi, F. and Hirao, K. and Song, J. W. and Rahul, K. and von Lilienfeld, O. A. and Podeszwa, R. and Bulik, I. W. and Henderson, T. M. and Scuseria, G. E. and Toulouse, J. and Peverati, R. and Truhlar, D. G. and Szalewicz, K.},
Doi = {http://dx.doi.org/10.1063/1.4961095},
Journal = {J. Chem. Phys.},
Pages = {124105},
Title = {Blind test of density-functional-based methods on intermolecular interaction energies},
Note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.}}
Note = {In the context of density-functional theory RPA is usually derived from the Kohn-Sham reference, while in the context of many-body perturbation theory (see appendices) RPA is usually derived from the HF reference. Therefore, both PBE+RPA and HF+RPA are theoretically justified.}}
Note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.}}
Note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.}}
Author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin},
Date-Modified = {2019-05-13 20:49:02 +0200},
Journal = {Phys. Rev. A},
Pages = {032502},
Title = {Range-Separated Density-Functional Theory With The Random-Phase Approximation: Detailed Formalism And Illustrative Applications},
Volume = {82},
Year = {2010}}
@article{TouZhuSavJanAng-JCP-11,
Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an},
Date-Modified = {2019-05-13 20:49:23 +0200},
Journal = {J. Chem. Phys.},
Pages = {084119},
Title = {Closed-Shell Ring Coupled Cluster Doubles Theory With Range Separation Applied On Weak Intermolecular Interactions},
Volume = {135},
Year = {2011}}
@misc{TouZhuSavJanAng-JJJ-XX,
Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angyan},
Note = {unpublished}}
@misc{TouZhuSavJanAng-JJJ-XX-note,
Note = {In Ref.~\onlinecite{Hes-JCP-11}, AC-RPA, NRPA1, NRPA3, and NRPA4 refer to what we call here RPAx-I, RPAx-II, RPA-SO2, and RPA-SO1, respectively. In addition, NRPA2 corresponds to the variant of Fukuda {\it et al.}, i.e. $2E_{c,\RPAxII}-E_{c,\text{MP2}}$.}}
@article{TowZupCau-CPC-96,
Author = {M. D. Towler and A. Zupan and M. Caus\'a},
Note = {The convergence in 2 iterations, mentioned near the end of Ref.~\onlinecite{UmrFil-PRL-05} was obtained using the correlated sampling adjustment of $a_\diag$ and the TU Hessian.}}
Author = {A. C. Vutha and W. C. Campbell and Y. V. Gurevich and N. R. Hutzler and M. Parsons and D. Patterson and E. Petrik and B. Spaun and J. M. Doyle and G. Gabrielse and D. DeMille},
Title = {Generalized M[o-slash]ller--Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions},
Abstract = {We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.},
Author = {Zhang, Du and Steinmann, Stephan N and Yang, Weitao},
Journal = {J. Chem. Phys.},
Month = oct,
Number = {15},
Pages = {154109},
Pmid = {24160502},
Publisher = {American Institute of Physics},
Title = {{Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation.}},
Journal = {Journal of Chemical Theory and Computation},
Note = {PMID: 30347156},
Number = {12},
Pages = {6240-6252},
Title = {Interplay between Electronic Correlation and Metal--Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes},
Abstract = {Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental geometries are computed at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD), and singles and doubles excitations with a perturbative triples correction (CCSD(T)). Correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed. Guided by basis-set limits established by rij-dependent methods, a number of extrapolation schemes for use with the correlation-consistent basis sets are investigated. Among the schemes considered here, a linear least-squares procedure applied to the quintuple and sextuple zeta results yields the most accurate extrapolations.},
Author = {Asger Halkier and Trygve Helgaker and Poul J{\o}rgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson},
Date-Modified = {2019-05-13 21:01:16 +0200},
Doi = {https://doi.org/10.1016/S0009-2614(98)00111-0},
Abstract = {We employ the Slater-type function as a geminal basis function to incorporate the inter-electron distance in explicitly correlated theory. It is shown that the use of the Slater-type geminals confers numerical and computational advantages over the previous explicitly correlated methods. The performance of the resulting method is examined in some benchmark calculations at the second order M{\o}ller--Plesset perturbation theory. The results reveal that the Slater-type function is promising compared to the ordinary Gaussian-type geminals and linear r12 function.},
Author = {Seiichiro Ten-no},
Date-Modified = {2019-05-13 20:12:36 +0200},
Doi = {https://doi.org/10.1016/j.cplett.2004.09.041},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {1},
Pages = {56 - 61},
Title = {Initiation Of Explicitly Correlated Slater-Type Geminal Theory},