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%% This BibTeX bibliography file was created using BibDesk.
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%% http://bibdesk.sourceforge.net/
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%% Created for Pierre-Francois Loos at 2019-04-07 14:40:55 +0200
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%% Created for Pierre-Francois Loos at 2019-04-07 14:59:34 +0200
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%% Saved with string encoding Unicode (UTF-8)
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@ -137,18 +137,20 @@
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@article{PerRuzTaoStaScuCso-JCP-05,
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Author = {J. P. Perdew and A. Ruzsinszky and J. Tao and V. N. Staroverov and G. E. Scuseria and G. I. Csonka},
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Date-Added = {2019-04-03 22:17:53 +0200},
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Date-Modified = {2019-04-03 22:18:33 +0200},
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Date-Modified = {2019-04-07 14:54:56 +0200},
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Journal = {J. Chem. Phys.},
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Pages = {062201},
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Title = {Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits},
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Volume = {123},
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Year = {2005}}
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@article{PerSch-AIPCP-01,
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Author = {J. P. Perdew and K. Schmidt},
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Date-Added = {2019-04-03 22:17:15 +0200},
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Date-Modified = {2019-04-03 22:17:25 +0200},
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Date-Modified = {2019-04-07 14:54:26 +0200},
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Journal = {AIP Conf. Proc.},
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Pages = {1},
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Title = {Jacob's ladder of density functional approximations for the exchange-correlation energy},
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Volume = {577},
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Year = {2001}}
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@ -1286,8 +1288,10 @@
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@article{Bec-JCP-14,
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Author = {A. D. Becke},
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Date-Modified = {2019-04-07 14:53:55 +0200},
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Journal = {J. Chem. Phys.},
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Pages = {18A301},
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Title = {Perspective: Fifty years of density-functional theory in chemical physics},
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Volume = {140},
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Year = {2014}}
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@ -4946,13 +4950,6 @@
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Volume = {72},
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Year = {2005}}
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@article{HalHelJorKloKocOlsWil-CPL-98,
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Author = {A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and H. Koch and J. Olsen and A. K. Wilson},
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Journal = {Chem. Phys. Lett.},
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Pages = {243},
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Volume = {286},
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Year = {1998}}
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@article{HalHelJorKloOls-CPL-99,
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Author = {A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and J. Olsen},
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Journal = {Chem. Phys. Lett.},
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@ -6267,8 +6264,10 @@
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@article{KohSha-PR-65,
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Author = {W. Kohn and L. J. Sham},
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Date-Modified = {2019-04-07 14:53:22 +0200},
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Journal = {Phys. Rev.},
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Pages = {A1133},
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Title = {Self-Consistent Equations Including Exchange and Correlation Effects},
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Volume = {140},
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Year = {1965}}
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@ -8266,19 +8265,6 @@
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Volume = {133},
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Year = {2010}}
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@article{PazMorGorBac-PRB-06,
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Author = {Simone Paziani and Saverio Moroni and Paola Gori-Giorgi and Giovanni B. Bachelet},
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Journal = {Phys. Rev. B},
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Pages = {155111},
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Volume = {73},
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Year = {2006}}
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@article{PazMorGorBac-xxx-xx,
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Author = {S. Paziani and S. Moroni and P. Gori-Giorgi and G. B. Bachelet},
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Journal = {in preparation},
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Volume = {{}},
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Year = {2005}}
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@article{PeaBenHelToz-JCP-08,
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Author = {M. J. Peach and P. Benfield and T. Helgaker and D. J. Tozer},
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Journal = {J. Chem. Phys.},
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@ -10918,8 +10904,10 @@
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@article{TouGorSav-TCA-05,
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Author = {J. Toulouse and P. Gori-Giorgi and A. Savin},
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Date-Modified = {2019-04-07 14:55:33 +0200},
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Journal = {Theor. Chem. Acc.},
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Pages = {305},
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Title = {A short-range correlation energy density functional with multi-determinantal reference},
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Volume = {114},
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Year = {2005}}
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@ -12046,8 +12034,9 @@
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}}
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@article{PazMorGori-PRB-06,
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@article{PazMorGorBac-PRB-06,
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Author = {Paziani, Simone and Moroni, Saverio and Gori-Giorgi, Paola and Bachelet, Giovanni B.},
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Date-Modified = {2019-04-07 14:56:44 +0200},
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Doi = {10.1103/PhysRevB.73.155111},
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Issue = {15},
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Journal = {Phys. Rev. B},
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@ -12141,12 +12130,13 @@
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}}
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@article{HalHelJorKloKocOls-CPL-98,
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@article{HalHelJorKloKocOlsWil-CPL-98,
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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.},
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Author = {Asger Halkier and Trygve Helgaker and Poul J{\o}rgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson},
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Date-Modified = {2019-04-07 14:59:22 +0200},
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Doi = {https://doi.org/10.1016/S0009-2614(98)00111-0},
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Issn = {0009-2614},
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Journal = {Chemical Physics Letters},
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Journal = {Chem. Phys. Lett.},
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Number = {3},
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Pages = {243 - 252},
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Title = {Basis-set convergence in correlated calculations on Ne, N2, and H2O},
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@ -480,7 +480,7 @@ where $\be{\UEG}{\sr}(\n{}{},\rsmu{}{})$ is the multi-determinant short-range co
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%\subsubsection{New PBE functional}
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%--------------------------------------------
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The short-range LDA correlation functional defined in Eq.~\eqref{eq:def_lda_tot} relies on the transferability of the physics of the UEG which is certainly valid for large $\mu$ but is known to over correlate for small $\mu$.
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In order to correct such a defect, we propose here a new ECMD functional inspired by the recent functional proposed by some of the present authors \cite{FerGinTou-JCP-18} which interpolates between the usual PBE correlation functional $\e{\PBE}{}(\n{}{},\nabla \n{}{})$ for small $\rsmu{}{}$ and the exact large-$\rsmu{}{}$ behavior, \cite{TouColSav-PRA-04, GoriSav-PRA-06, PazMorGori-PRB-06} yielding
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In order to correct such a defect, we propose here a new ECMD functional inspired by the recent functional proposed by some of the present authors \cite{FerGinTou-JCP-18} which interpolates between the usual PBE correlation functional $\e{\PBE}{}(\n{}{},\nabla \n{}{})$ for small $\rsmu{}{}$ and the exact large-$\rsmu{}{}$ behavior, \cite{TouColSav-PRA-04, GoriSav-PRA-06, PazMorGorBac-PRB-06} yielding
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\begin{subequations}
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\begin{gather}
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\label{eq:epsilon_cmdpbe}
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