1960 lines
69 KiB
BibTeX
1960 lines
69 KiB
BibTeX
%% This BibTeX bibliography file was created using BibDesk.
|
||
%% http://bibdesk.sourceforge.net/
|
||
|
||
%% Created for Pierre-Francois Loos at 2022-09-30 16:13:18 +0200
|
||
|
||
|
||
%% Saved with string encoding Unicode (UTF-8)
|
||
|
||
|
||
|
||
@misc{note,
|
||
note = {As $\tau \rightarrow 0$ and $N \rightarrow \infty$ with $N\tau=t$, the operator $T^N$ converges to $e^{-t(H-E \Id)}$. We then have $G^E_{ij} \rightarrow \int_0^{\infty} dt \mel{i}{e^{-t(H-E \Id)}}{j}$, which is the Laplace transform of the time-dependent Green's function $\mel{i}{e^{-t(H-E \Id)}}{j}$.}}
|
||
|
||
@article{Willow_2012,
|
||
author = {Willow,Soohaeng Yoo and Kim,Kwang S. and Hirata,So},
|
||
date-modified = {2022-09-30 16:10:46 +0200},
|
||
doi = {10.1063/1.4768697},
|
||
journal = {J. Chem. Phys.},
|
||
number = {20},
|
||
pages = {204122},
|
||
title = {Stochastic evaluation of second-order many-body perturbation energies},
|
||
volume = {137},
|
||
year = {2012},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.4768697}}
|
||
|
||
@article{Petruzielo_2012,
|
||
author = {Petruzielo, F. R. and Holmes, A. A. and Changlani, Hitesh J. and Nightingale, M. P. and Umrigar, C. J.},
|
||
date-modified = {2022-09-30 16:12:05 +0200},
|
||
doi = {10.1103/PhysRevLett.109.230201},
|
||
issue = {23},
|
||
journal = {Phys. Rev. Lett.},
|
||
month = {Dec},
|
||
numpages = {5},
|
||
pages = {230201},
|
||
publisher = {American Physical Society},
|
||
title = {Semistochastic Projector Monte Carlo Method},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.230201},
|
||
volume = {109},
|
||
year = {2012},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.109.230201},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.109.230201}}
|
||
|
||
@article{Caffarel_2019,
|
||
author = {Caffarel,Michel},
|
||
date-modified = {2022-09-30 16:11:35 +0200},
|
||
doi = {10.1063/1.5114703},
|
||
journal = {J. Chem. Phys.},
|
||
number = {6},
|
||
pages = {064101},
|
||
title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
|
||
volume = {151},
|
||
year = {2019},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.5114703}}
|
||
|
||
@article{Zhang_2003,
|
||
author = {Zhang, Shiwei and Krakauer, Henry},
|
||
doi = {10.1103/PhysRevLett.90.136401},
|
||
issue = {13},
|
||
journal = {Phys. Rev. Lett.},
|
||
month = {Apr},
|
||
numpages = {4},
|
||
pages = {136401},
|
||
publisher = {American Physical Society},
|
||
title = {Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.136401},
|
||
volume = {90},
|
||
year = {2003},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.90.136401},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.90.136401}}
|
||
|
||
@article{Cleland_2010,
|
||
author = {Cleland,Deidre and Booth,George H. and Alavi,Ali},
|
||
date-modified = {2022-09-15 10:21:21 +0200},
|
||
doi = {10.1063/1.3302277},
|
||
journal = {J. Chem. Phys.},
|
||
number = {4},
|
||
pages = {041103},
|
||
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
|
||
volume = {132},
|
||
year = {2010},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.3302277}}
|
||
|
||
@article{Chan_2011,
|
||
abstract = { The density matrix renormalization group is a method that is useful for describing molecules that have strongly correlated electrons. Here we provide a pedagogical overview of the basic challenges of strong correlation, how the density matrix renormalization group works, a survey of its existing applications to molecular problems, and some thoughts on the future of the method. },
|
||
author = {Chan, Garnet Kin-Lic and Sharma, Sandeep},
|
||
date-modified = {2022-09-15 10:22:30 +0200},
|
||
doi = {10.1146/annurev-physchem-032210-103338},
|
||
journal = {Annu. Rev. Phys. Chem.},
|
||
number = {1},
|
||
pages = {465-481},
|
||
title = {The Density Matrix Renormalization Group in Quantum Chemistry},
|
||
volume = {62},
|
||
year = {2011},
|
||
bdsk-url-1 = {https://doi.org/10.1146/annurev-physchem-032210-103338}}
|
||
|
||
@article{White_1999,
|
||
author = {White,Steven R. and Martin,Richard L.},
|
||
date-modified = {2022-09-15 10:21:52 +0200},
|
||
doi = {10.1063/1.478295},
|
||
journal = {J. Chem. Phys.},
|
||
number = {9},
|
||
pages = {4127-4130},
|
||
title = {Ab initio quantum chemistry using the density matrix renormalization group},
|
||
volume = {110},
|
||
year = {1999},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.478295}}
|
||
|
||
@article{Booth_2009,
|
||
author = {Booth,George H. and Thom,Alex J. W. and Alavi,Ali},
|
||
date-modified = {2022-09-15 10:21:12 +0200},
|
||
doi = {10.1063/1.3193710},
|
||
journal = {J. Chem. Phys.},
|
||
number = {5},
|
||
pages = {054106},
|
||
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
|
||
volume = {131},
|
||
year = {2009},
|
||
bdsk-url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.3193710},
|
||
bdsk-url-2 = {https://doi.org/10.1063/1.3193710}}
|
||
|
||
@article{Tubman_2020,
|
||
author = {Tubman, Norm M. and Freeman, C. Daniel and Levine, Daniel S. and Hait, Diptarka and Head-Gordon, Martin and Whaley, K. Birgitta},
|
||
date-modified = {2022-09-15 10:20:56 +0200},
|
||
doi = {10.1021/acs.jctc.8b00536},
|
||
journal = {J. Chem. Theory Comput.},
|
||
number = {4},
|
||
pages = {2139-2159},
|
||
title = {Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method},
|
||
volume = {16},
|
||
year = {2020},
|
||
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00536}}
|
||
|
||
@article{Schriber_2016,
|
||
author = {Schriber,Jeffrey B. and Evangelista,Francesco A.},
|
||
date-modified = {2022-09-15 10:20:28 +0200},
|
||
doi = {10.1063/1.4948308},
|
||
journal = {J. Chem. Phys.},
|
||
number = {16},
|
||
pages = {161106},
|
||
title = {Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
|
||
volume = {144},
|
||
year = {2016},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.4948308}}
|
||
|
||
@article{Holmes_2016,
|
||
author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
|
||
date-modified = {2022-09-15 10:20:10 +0200},
|
||
doi = {10.1021/acs.jctc.6b00407},
|
||
journal = {J. Chem. Theory Comput.},
|
||
number = {8},
|
||
pages = {3674-3680},
|
||
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
|
||
volume = {12},
|
||
year = {2016},
|
||
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.6b00407}}
|
||
|
||
@article{Harrison_1991,
|
||
author = {Robert J. Harrison},
|
||
date-modified = {2022-09-15 10:18:39 +0200},
|
||
doi = {10.1063/1.460537},
|
||
journal = {J. Chem. Phys.},
|
||
pages = {5021-5031},
|
||
title = {Approximating full configuration interaction with selected configuration interaction and perturbation theory},
|
||
volume = {94},
|
||
year = {1991},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.460537}}
|
||
|
||
@article{Gutzwiller_1963,
|
||
author = {Gutzwiller, Martin C.},
|
||
doi = {10.1103/PhysRevLett.10.159},
|
||
issue = {5},
|
||
journal = {Phys. Rev. Lett.},
|
||
month = {Mar},
|
||
numpages = {0},
|
||
pages = {159--162},
|
||
publisher = {American Physical Society},
|
||
title = {Effect of Correlation on the Ferromagnetism of Transition Metals},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.10.159},
|
||
volume = {10},
|
||
year = {1963},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.10.159},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.10.159}}
|
||
|
||
@techreport{Kalos_2000,
|
||
author = {M. H. Kalos},
|
||
institution = {University of North Texas Libraries, UNT Digital Library},
|
||
title = {Domain Green's Function Sampling in Diffusion Monte Carlo},
|
||
year = {2000}}
|
||
|
||
@phdthesis{Assaraf_PhD,
|
||
address = {Paris},
|
||
author = {R. Assaraf},
|
||
date-modified = {2022-09-15 09:18:33 +0200},
|
||
school = {Universit\'e d Pierre et Marie Curie},
|
||
title = {M\'ethodes Monte Carlo quantique. D\'eveloppements et applications \`a quelques probl\`emes quantiques fortement corr\'el\'es.},
|
||
year = {1999}}
|
||
|
||
@article{Kalos_1974,
|
||
author = {Kalos, M. H. and Levesque, D. and Verlet, L.},
|
||
doi = {10.1103/PhysRevA.9.2178},
|
||
issue = {5},
|
||
journal = {Phys. Rev. A},
|
||
month = {May},
|
||
numpages = {0},
|
||
pages = {2178--2195},
|
||
publisher = {American Physical Society},
|
||
title = {Helium at zero temperature with hard-sphere and other forces},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevA.9.2178},
|
||
volume = {9},
|
||
year = {1974},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.9.2178},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.9.2178}}
|
||
|
||
@article{Assaraf_1999A,
|
||
author = {Assaraf, Roland and Caffarel, Michel},
|
||
date-modified = {2022-09-15 09:18:50 +0200},
|
||
doi = {10.1103/PhysRevLett.83.4682},
|
||
issue = {23},
|
||
journal = {Phys. Rev. Lett.},
|
||
month = {Dec},
|
||
numpages = {0},
|
||
pages = {4682--4685},
|
||
publisher = {American Physical Society},
|
||
title = {Zero-Variance Principle for Monte Carlo Algorithms},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4682},
|
||
volume = {83},
|
||
year = {1999},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4682},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.83.4682}}
|
||
|
||
@article{Caffarel_1988,
|
||
author = {Caffarel,Michel and Claverie,Pierre},
|
||
date-modified = {2022-09-15 10:16:31 +0200},
|
||
doi = {10.1063/1.454227},
|
||
journal = {J. Chem. Phys.},
|
||
number = {2},
|
||
pages = {1088-1099},
|
||
title = {Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman--Kac formula. I. Formalism},
|
||
volume = {88},
|
||
year = {1988},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.454227}}
|
||
|
||
@article{Baroni_1999,
|
||
author = {Baroni, Stefano and Moroni, Saverio},
|
||
doi = {10.1103/PhysRevLett.82.4745},
|
||
issue = {24},
|
||
journal = {Phys. Rev. Lett.},
|
||
month = {Jun},
|
||
numpages = {0},
|
||
pages = {4745--4748},
|
||
publisher = {American Physical Society},
|
||
title = {Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.82.4745},
|
||
volume = {82},
|
||
year = {1999},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.82.4745},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.82.4745}}
|
||
|
||
@article{Sorella_1998,
|
||
author = {Sorella, Sandro},
|
||
doi = {10.1103/PhysRevLett.80.4558},
|
||
issue = {20},
|
||
journal = {Phys. Rev. Lett.},
|
||
month = {May},
|
||
numpages = {0},
|
||
pages = {4558--4561},
|
||
publisher = {American Physical Society},
|
||
title = {Green Function Monte Carlo with Stochastic Reconfiguration},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4558},
|
||
volume = {80},
|
||
year = {1998},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4558},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.80.4558}}
|
||
|
||
@book{Golub_2012,
|
||
author = {Golub, Gene H. and Van Loan, Charles F.},
|
||
edition = {Fourth},
|
||
publisher = {The Johns Hopkins University Press},
|
||
title = {Matrix Computations},
|
||
year = {2012}}
|
||
|
||
@article{Carlson_2007,
|
||
author = {J. Carlson},
|
||
date-modified = {2022-09-15 10:14:32 +0200},
|
||
doi = {10.1016/j.nuclphysa.2006.12.079},
|
||
journal = {Nucl. Physics. A},
|
||
pages = {516},
|
||
title = {Recent Progress in Quantum Monte Carlo Calculations of Nuclear Structure and Reactions},
|
||
volume = {787},
|
||
year = {2007},
|
||
bdsk-url-1 = {https://doi.org/10.1016/j.nuclphysa.2006.12.079}}
|
||
|
||
@article{Davidson_1975,
|
||
author = {E. R. Davidson},
|
||
date-modified = {2022-09-15 10:15:55 +0200},
|
||
doi = {10.1016/0021-9991(75)90065-0},
|
||
journal = {J. Comput. Phys.},
|
||
pages = {87-94},
|
||
title = {The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices},
|
||
volume = {17},
|
||
year = {1975},
|
||
bdsk-url-1 = {https://doi.org/10.1016/0021-9991(75)90065-0}}
|
||
|
||
@article{Holzmann_2006,
|
||
author = {Holzmann, Markus and Bernu, Bernard and Ceperley, D. M.},
|
||
date-modified = {2022-09-15 10:25:57 +0200},
|
||
doi = {10.1103/PhysRevB.74.104510},
|
||
journal = {Phys. Rev. B},
|
||
pages = {104510},
|
||
title = {Many-body wavefunctions for normal liquid $^{3}\mathrm{He}$},
|
||
volume = {74},
|
||
year = {2006},
|
||
bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.74.104510}}
|
||
|
||
@article{Foulkes_2001,
|
||
author = {Foulkes, W. M. C. and Mitas, L. and Needs, R. J. and Rajagopal, G.},
|
||
doi = {10.1103/RevModPhys.73.33},
|
||
issue = {1},
|
||
journal = {Rev. Mod. Phys.},
|
||
month = {Jan},
|
||
numpages = {0},
|
||
pages = {33--83},
|
||
publisher = {American Physical Society},
|
||
title = {Quantum Monte Carlo simulations of solids},
|
||
url = {https://link.aps.org/doi/10.1103/RevModPhys.73.33},
|
||
volume = {73},
|
||
year = {2001},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/RevModPhys.73.33},
|
||
bdsk-url-2 = {https://doi.org/10.1103/RevModPhys.73.33}}
|
||
|
||
@article{Kolorenc_2011,
|
||
author = {Kolorenc, J. and Mitas, L},
|
||
date-modified = {2022-09-15 10:13:30 +0200},
|
||
doi = {10.1088/0034-4885/74/2/026502},
|
||
journal = {Rep. Prog. Phys.},
|
||
pages = {026502},
|
||
volume = {74},
|
||
year = {2011},
|
||
bdsk-url-1 = {https://doi.org/10.1088/0034-4885/74/2/026502}}
|
||
|
||
@article{Carlson_2015,
|
||
author = {Carlson, J. and Gandolfi, S. and Pederiva, F. and Pieper, Steven C. and Schiavilla, R. and Schmidt, K. E. and Wiringa, R. B.},
|
||
doi = {10.1103/RevModPhys.87.1067},
|
||
issue = {3},
|
||
journal = {Rev. Mod. Phys.},
|
||
month = {Sep},
|
||
numpages = {52},
|
||
pages = {1067--1118},
|
||
publisher = {American Physical Society},
|
||
title = {Quantum Monte Carlo methods for nuclear physics},
|
||
url = {https://link.aps.org/doi/10.1103/RevModPhys.87.1067},
|
||
volume = {87},
|
||
year = {2015},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/RevModPhys.87.1067},
|
||
bdsk-url-2 = {https://doi.org/10.1103/RevModPhys.87.1067}}
|
||
|
||
@article{Assaraf_1999B,
|
||
author = {R. Assaraf and P. Azaria and M. Caffarel and P. Lecheminant},
|
||
date-modified = {2022-09-15 10:17:54 +0200},
|
||
doi = {10.1103/PhysRevB.60.2299},
|
||
journal = {Phys. Rev. B},
|
||
pages = {2299},
|
||
title = {Metal-insulator transition in the one-dimensional SU(N) Hubbard model},
|
||
volume = {60},
|
||
year = {1999},
|
||
bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.60.2299}}
|
||
|
||
@incollection{Caffarel_2000,
|
||
author = {M. Caffarel and R. Assaraf},
|
||
booktitle = {Lecture Notes in Chemistry},
|
||
date-modified = {2022-09-15 10:24:25 +0200},
|
||
editor = {M. Defranceschi and C. Le Bris},
|
||
pages = {45},
|
||
publisher = {Springer},
|
||
title = {A pedagogical introduction to quantum Monte Carlo},
|
||
year = {2000}}
|
||
|
||
@article{rothstein_93,
|
||
author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
|
||
doi = {10.1063/1.464838},
|
||
eprint = {https://doi.org/10.1063/1.464838},
|
||
journal = {The Journal of Chemical Physics},
|
||
number = {8},
|
||
pages = {6401-6405},
|
||
title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
|
||
url = {https://doi.org/10.1063/1.464838},
|
||
volume = {98},
|
||
year = {1993},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.464838}}
|
||
|
||
@article{Applencourt_2014,
|
||
author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
|
||
doi = {10.1063/1.464838},
|
||
eprint = {https://doi.org/10.1063/1.464838},
|
||
journal = {The Journal of Chemical Physics},
|
||
number = {8},
|
||
pages = {6401-6405},
|
||
title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
|
||
url = {https://doi.org/10.1063/1.464838},
|
||
volume = {98},
|
||
year = {1993},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.464838}}
|
||
|
||
@article{christiansen_1991,
|
||
author = {P. A. Christiansen},
|
||
doi = {10.1063/1.461491},
|
||
eprint = {https://doi.org/10.1063/1.461491},
|
||
journal = {The Journal of Chemical Physics},
|
||
number = {1},
|
||
pages = {361-363},
|
||
title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
|
||
url = {https://doi.org/10.1063/1.461491},
|
||
volume = {95},
|
||
year = {1991},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.461491}}
|
||
|
||
@article{buendia_2013,
|
||
author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
|
||
doi = {https://doi.org/10.1016/j.cplett.2012.12.055},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
number = {Supplement C},
|
||
pages = {12 - 17},
|
||
title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
|
||
url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
|
||
volume = {559},
|
||
year = {2013},
|
||
bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
|
||
bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}}
|
||
|
||
@article{buendia_2006,
|
||
author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa},
|
||
doi = {https://doi.org/10.1016/j.cplett.2006.07.027},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
number = {4},
|
||
pages = {241 - 244},
|
||
title = {Correlated wave functions for the ground state of the atoms Li through Kr},
|
||
url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
|
||
volume = {428},
|
||
year = {2006},
|
||
bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
|
||
bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}
|
||
|
||
@article{needs_2015,
|
||
author = {J. R. Trail and R. J. Needs},
|
||
doi = {10.1063/1.4907589},
|
||
eprint = {https://doi.org/10.1063/1.4907589},
|
||
journal = {The Journal of Chemical Physics},
|
||
number = {6},
|
||
pages = {064110},
|
||
title = {Correlated electron pseudopotentials for 3d-transition metals},
|
||
url = {https://doi.org/10.1063/1.4907589},
|
||
volume = {142},
|
||
year = {2015},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.4907589}}
|
||
|
||
@article{Mitas_1994,
|
||
author = {L. Mit\'a\v{s}},
|
||
doi = {10.1103/PhysRevA.49.4411},
|
||
issue = {6},
|
||
journal = {Phys. Rev. A},
|
||
month = {Jun},
|
||
numpages = {0},
|
||
pages = {4411--4414},
|
||
publisher = {American Physical Society},
|
||
title = {Quantum Monte Carlo calculation of the Fe atom},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
|
||
volume = {49},
|
||
year = {1994},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.49.4411}}
|
||
|
||
@article{krogel_2016,
|
||
author = {Krogel, Jaron T. and Santana, Juan A. and Reboredo, Fernando A.},
|
||
doi = {10.1103/PhysRevB.93.075143},
|
||
issue = {7},
|
||
journal = {Phys. Rev. B},
|
||
month = {Feb},
|
||
numpages = {10},
|
||
pages = {075143},
|
||
publisher = {American Physical Society},
|
||
title = {Pseudopotentials for quantum Monte Carlo studies of transition metal oxides},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
|
||
volume = {93},
|
||
year = {2016},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.93.075143}}
|
||
|
||
@article{filippi_2016,
|
||
author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
|
||
doi = {10.1021/acs.jctc.6b00044},
|
||
eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
|
||
journal = {Journal of Chemical Theory and Computation},
|
||
note = {PMID: 26959751},
|
||
number = {4},
|
||
pages = {1674-1683},
|
||
title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
|
||
url = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
|
||
volume = {12},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}}
|
||
|
||
@article{Zhou_2017,
|
||
author = {Zhou, Xiaojun and Wang, Fan},
|
||
date-modified = {2022-09-30 16:11:07 +0200},
|
||
doi = {10.1002/jcc.24750},
|
||
issn = {1096-987X},
|
||
journal = {J. Comput. Chem},
|
||
keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
|
||
number = {11},
|
||
pages = {798--806},
|
||
title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
|
||
url = {http://dx.doi.org/10.1002/jcc.24750},
|
||
volume = {38},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.24750}}
|
||
|
||
@article{alfe_2016,
|
||
author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
|
||
doi = {10.1103/PhysRevB.94.220102},
|
||
issue = {22},
|
||
journal = {Phys. Rev. B},
|
||
month = {Dec},
|
||
numpages = {5},
|
||
pages = {220102},
|
||
publisher = {American Physical Society},
|
||
title = {Evidence for stable square ice from quantum Monte Carlo},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
|
||
volume = {94},
|
||
year = {2016},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
|
||
bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.94.220102}}
|
||
|
||
@inbook{mitas_1993,
|
||
author = {L. Mit\'a\v{s}},
|
||
booktitle = {Computer Simulations Studies in Condensed Matter V},
|
||
editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
|
||
pages = {94},
|
||
publisher = {Springer, Berlin},
|
||
year = {1993}}
|
||
|
||
@inbook{Caffarel_2016B,
|
||
author = {Michel Caffarel and Thoams Applencourt and Emmanuel Giner and Anthony Scemama},
|
||
booktitle = {Recent Progress in Quantum Monte Carlo},
|
||
chapter = {2},
|
||
doi = {10.1021/bk-2016-1234.ch002},
|
||
eprint = {http://pubs.acs.org/doi/pdf/10.1021/bk-2016-1234.ch002},
|
||
pages = {15-46},
|
||
title = {Using CIPSI Nodes in Diffusion Monte Carlo},
|
||
url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
|
||
bdsk-url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
|
||
bdsk-url-2 = {https://doi.org/10.1021/bk-2016-1234.ch002}}
|
||
|
||
@article{arxiv,
|
||
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||
doi = {10.1021/bk-2016-1234.ch002},
|
||
eprint = {arXiv:1607.06742},
|
||
title = {Using CIPSI nodes in diffusion Monte Carlo},
|
||
year = {2016},
|
||
bdsk-url-1 = {https://doi.org/10.1021/bk-2016-1234.ch002}}
|
||
|
||
@article{Caffarel_2010,
|
||
author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel},
|
||
doi = {10.1063/1.3457364},
|
||
eprint = {https://doi.org/10.1063/1.3457364},
|
||
journal = {The Journal of Chemical Physics},
|
||
number = {4},
|
||
pages = {044111},
|
||
title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
|
||
url = {https://doi.org/10.1063/1.3457364},
|
||
volume = {133},
|
||
year = {2010},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.3457364}}
|
||
|
||
@article{Caffarel_2005,
|
||
author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s},
|
||
doi = {10.1063/1.2011393},
|
||
eprint = {https://doi.org/10.1063/1.2011393},
|
||
journal = {The Journal of Chemical Physics},
|
||
number = {9},
|
||
pages = {094102},
|
||
title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom},
|
||
url = {https://doi.org/10.1063/1.2011393},
|
||
volume = {123},
|
||
year = {2005},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.2011393}}
|
||
|
||
@article{Luchow_2010,
|
||
author = {L{\"u}chow, Arne and Petz, Rene and Schwarz, Annett},
|
||
date-added = {2017-10-07 21:01:42 +0000},
|
||
date-modified = {2017-10-07 21:01:47 +0000},
|
||
doi = {10.1524/zpch.2010.6109},
|
||
issn = {0942-9352},
|
||
journal = {Zeitschrift f{\"u}r Physikalische Chemie},
|
||
month = {Apr},
|
||
number = {3-4},
|
||
pages = {343--355},
|
||
publisher = {Walter de Gruyter GmbH},
|
||
title = {Electron Structure Quantum Monte Carlo},
|
||
url = {http://dx.doi.org/10.1524/zpch.2010.6109},
|
||
volume = {224},
|
||
year = {2010},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1524/zpch.2010.6109}}
|
||
|
||
@article{Drowart_1967,
|
||
author = {J. Drowart and A. Pattoret and S. Smoes},
|
||
date-added = {2017-10-07 20:19:58 +0000},
|
||
date-modified = {2017-10-07 20:21:42 +0000},
|
||
journal = {Proc. Br. Ceram. Soc.},
|
||
pages = {67−88},
|
||
title = {Mass Spectrometric Studies of the Vaporization of Refractory Compounds},
|
||
volume = {8},
|
||
year = {1967}}
|
||
|
||
@misc{qmcchem,
|
||
author = {A. Scemama and E. Giner and T. Applencourt and M. Caffarel},
|
||
date-added = {2017-10-07 12:48:06 +0000},
|
||
date-modified = {2017-10-07 12:48:06 +0000},
|
||
note = {https://github.com/scemama/qmcchem},
|
||
title = {QMC=Chem},
|
||
year = 2017}
|
||
|
||
@misc{QP,
|
||
author = {A. Scemama and T. Applencourt and Y. Garniron and E. Giner and G. David and M. Caffarel},
|
||
date-added = {2017-10-07 12:17:36 +0000},
|
||
date-modified = {2017-10-07 12:17:36 +0000},
|
||
doi = {10.5281/zenodo.200970},
|
||
month = {Dec},
|
||
note = {\url{https://github.com/LCPQ/quantum_package}},
|
||
publisher = {Zenodo},
|
||
title = {Quantum Package v1.0},
|
||
url = {https://github.com/LCPQ/quantum_package},
|
||
year = {2016},
|
||
bdsk-url-1 = {https://github.com/LCPQ/quantum_package},
|
||
bdsk-url-2 = {http://dx.doi.org/10.5281/zenodo.200970}}
|
||
|
||
@article{Haghighi_Mood_2017,
|
||
author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne},
|
||
doi = {10.1021/acs.jpca.7b05798},
|
||
issn = {1520-5215},
|
||
journal = {The Journal of Physical Chemistry A},
|
||
month = {Aug},
|
||
number = {32},
|
||
pages = {6165--6171},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS},
|
||
url = {http://dx.doi.org/10.1021/acs.jpca.7b05798},
|
||
volume = {121},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}}
|
||
|
||
@article{Dzubak_2017,
|
||
author = {Dzubak, Allison L. and Krogel, Jaron T. and Reboredo, Fernando A.},
|
||
doi = {10.1063/1.4991414},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jul},
|
||
number = {2},
|
||
pages = {024102},
|
||
publisher = {AIP Publishing},
|
||
title = {Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo},
|
||
url = {http://dx.doi.org/10.1063/1.4991414},
|
||
volume = {147},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4991414}}
|
||
|
||
@article{Doblhoff_Dier_2016,
|
||
author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
|
||
doi = {10.1021/acs.jctc.6b00160},
|
||
issn = {1549-9626},
|
||
journal = {Journal of Chemical Theory and Computation},
|
||
month = {Jun},
|
||
number = {6},
|
||
pages = {2583--2597},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
|
||
url = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
|
||
volume = {12},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}}
|
||
|
||
@article{Dubeck__2016,
|
||
author = {Dubeck{\'y}, Mat{\'u}{\v s} and Mit\'a\v{s}, Lubos and Jure{\v c}ka, Petr},
|
||
doi = {10.1021/acs.chemrev.5b00577},
|
||
issn = {1520-6890},
|
||
journal = {Chemical Reviews},
|
||
month = {May},
|
||
number = {9},
|
||
pages = {5188--5215},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Noncovalent Interactions by Quantum Monte Carlo},
|
||
url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577},
|
||
volume = {116},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}}
|
||
|
||
@article{Melton_2016,
|
||
author = {Melton, Cody A. and Zhu, Minyi and Guo, Shi and Ambrosetti, Alberto and Pederiva, Francesco and Mit\'a\v{s}, Lubos},
|
||
doi = {10.1103/physreva.93.042502},
|
||
issn = {2469-9934},
|
||
journal = {Physical Review A},
|
||
month = {Apr},
|
||
number = {4},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
|
||
url = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
|
||
volume = {93},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physreva.93.042502}}
|
||
|
||
@article{Luchow_2015,
|
||
author = {L{\"u}chow, Arne and Sturm, Alexander and Schulte, Christoph and Haghighi Mood, Kaveh},
|
||
doi = {10.1063/1.4909554},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Feb},
|
||
number = {8},
|
||
pages = {084111},
|
||
publisher = {AIP Publishing},
|
||
title = {Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions},
|
||
url = {http://dx.doi.org/10.1063/1.4909554},
|
||
volume = {142},
|
||
year = {2015},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4909554}}
|
||
|
||
@article{Kannengiesser_2014,
|
||
author = {Kannengie{\ss}er, Raphaela and Klahm, Sebastian and Vinh Lam Nguyen, Ha and L{\"u}chow, Arne and Stahl, Wolfgang},
|
||
doi = {10.1063/1.4901980},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Nov},
|
||
number = {20},
|
||
pages = {204308},
|
||
publisher = {AIP Publishing},
|
||
title = {The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide},
|
||
url = {http://dx.doi.org/10.1063/1.4901980},
|
||
volume = {141},
|
||
year = {2014},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4901980}}
|
||
|
||
@article{Klahm_2014,
|
||
author = {Klahm, Sebastian and L{\"u}chow, Arne},
|
||
doi = {10.1016/j.cplett.2014.03.044},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
month = {Apr},
|
||
pages = {7--9},
|
||
publisher = {Elsevier BV},
|
||
title = {Accurate rotational barrier calculations with diffusion quantum Monte Carlo},
|
||
url = {http://dx.doi.org/10.1016/j.cplett.2014.03.044},
|
||
volume = {600},
|
||
year = {2014},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/j.cplett.2014.03.044}}
|
||
|
||
@article{Wagner_2013,
|
||
author = {Wagner, Lucas K.},
|
||
doi = {10.1002/qua.24526},
|
||
issn = {0020-7608},
|
||
journal = {International Journal of Quantum Chemistry},
|
||
month = {Aug},
|
||
number = {2},
|
||
pages = {94--101},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
|
||
url = {http://dx.doi.org/10.1002/qua.24526},
|
||
volume = {114},
|
||
year = {2013},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/qua.24526}}
|
||
|
||
@article{Li_2013,
|
||
author = {Li, Yan-Ni and Wang, Shengguang and Wang, Tao and Gao, Rui and Geng, Chun-Yu and Li, Yong-Wang and Wang, Jianguo and Jiao, Haijun},
|
||
doi = {10.1002/cphc.201201043},
|
||
issn = {1439-4235},
|
||
journal = {ChemPhysChem},
|
||
month = {Mar},
|
||
number = {6},
|
||
pages = {1182--1189},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/−Clusters},
|
||
url = {http://dx.doi.org/10.1002/cphc.201201043},
|
||
volume = {14},
|
||
year = {2013},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/cphc.201201043}}
|
||
|
||
@article{Austin_2012,
|
||
author = {Austin, Brian M. and Zubarev, Dmitry Yu. and Lester, William A.},
|
||
date-modified = {2022-09-15 10:14:52 +0200},
|
||
doi = {10.1021/cr2001564},
|
||
issn = {1520-6890},
|
||
journal = {Chem. Rev.},
|
||
month = {Jan},
|
||
number = {1},
|
||
pages = {263--288},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Quantum Monte Carlo and Related Approaches},
|
||
url = {http://dx.doi.org/10.1021/cr2001564},
|
||
volume = {112},
|
||
year = {2012},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/cr2001564}}
|
||
|
||
@article{Petz_2011,
|
||
author = {Petz, Ren{\'e} and L{\"u}chow, Arne},
|
||
doi = {10.1002/cphc.201000942},
|
||
issn = {1439-4235},
|
||
journal = {ChemPhysChem},
|
||
month = {Mar},
|
||
number = {10},
|
||
pages = {2031--2034},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo},
|
||
url = {http://dx.doi.org/10.1002/cphc.201000942},
|
||
volume = {12},
|
||
year = {2011},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/cphc.201000942}}
|
||
|
||
@article{Luchow_2011,
|
||
author = {L{\"u}chow, Arne},
|
||
doi = {10.1002/wcms.40},
|
||
issn = {1759-0876},
|
||
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
|
||
month = {Apr},
|
||
number = {3},
|
||
pages = {388--402},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Quantum Monte Carlo methods},
|
||
url = {http://dx.doi.org/10.1002/wcms.40},
|
||
volume = {1},
|
||
year = {2011},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/wcms.40}}
|
||
|
||
@article{Wang_2011,
|
||
author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
|
||
doi = {10.1088/1674-0068/24/01/1-3},
|
||
issn = {2327-2244},
|
||
journal = {Chinese Journal of Chemical Physics},
|
||
month = {Feb},
|
||
number = {1},
|
||
pages = {1--3},
|
||
publisher = {AIP Publishing},
|
||
title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
|
||
url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
|
||
volume = {24},
|
||
year = {2011},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}}
|
||
|
||
@article{Casula_2010,
|
||
author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
|
||
doi = {10.1063/1.3380831},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Apr},
|
||
number = {15},
|
||
pages = {154113},
|
||
publisher = {AIP Publishing},
|
||
title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
|
||
url = {http://dx.doi.org/10.1063/1.3380831},
|
||
volume = {132},
|
||
year = {2010},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.3380831}}
|
||
|
||
@article{Nemec_2010,
|
||
author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
|
||
doi = {10.1063/1.3288054},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jan},
|
||
number = {3},
|
||
pages = {034111},
|
||
publisher = {AIP Publishing},
|
||
title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules},
|
||
url = {http://dx.doi.org/10.1063/1.3288054},
|
||
volume = {132},
|
||
year = {2010},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.3288054}}
|
||
|
||
@article{Casula_2009,
|
||
author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
|
||
doi = {10.1016/j.cplett.2009.07.005},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
month = {Aug},
|
||
number = {4-6},
|
||
pages = {255--258},
|
||
publisher = {Elsevier BV},
|
||
title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
|
||
url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
|
||
volume = {477},
|
||
year = {2009},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}}
|
||
|
||
@article{Liang_2009,
|
||
author = {Liang, Binyong and Wang, Xuefeng and Andrews, Lester},
|
||
doi = {10.1021/jp900994c},
|
||
issn = {1520-5215},
|
||
journal = {The Journal of Physical Chemistry A},
|
||
month = {May},
|
||
number = {18},
|
||
pages = {5375--5384},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules},
|
||
url = {http://dx.doi.org/10.1021/jp900994c},
|
||
volume = {113},
|
||
year = {2009},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/jp900994c}}
|
||
|
||
@article{Burkatzki_2008,
|
||
author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
|
||
doi = {10.1063/1.2987872},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Oct},
|
||
number = {16},
|
||
pages = {164115},
|
||
publisher = {AIP Publishing},
|
||
title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
|
||
url = {http://dx.doi.org/10.1063/1.2987872},
|
||
volume = {129},
|
||
year = {2008},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2987872}}
|
||
|
||
@article{Bande_2008,
|
||
author = {Bande, Annika and L{\"u}chow, Arne},
|
||
doi = {10.1039/b803571g},
|
||
issn = {1463-9084},
|
||
journal = {Physical Chemistry Chemical Physics},
|
||
number = {23},
|
||
pages = {3371},
|
||
publisher = {Royal Society of Chemistry (RSC)},
|
||
title = {Vanadium oxide compounds with quantum Monte Carlo},
|
||
url = {http://dx.doi.org/10.1039/b803571g},
|
||
volume = {10},
|
||
year = {2008},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1039/b803571g}}
|
||
|
||
@article{Burkatzki_2007,
|
||
author = {Burkatzki, M. and Filippi, C. and Dolg, M.},
|
||
doi = {10.1063/1.2741534},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jun},
|
||
number = {23},
|
||
pages = {234105},
|
||
publisher = {AIP Publishing},
|
||
title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
|
||
url = {http://dx.doi.org/10.1063/1.2741534},
|
||
volume = {126},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2741534}}
|
||
|
||
@article{Clima_2007,
|
||
author = {Clima, Sergiu and Hendrickx, Marc F.A.},
|
||
doi = {10.1016/j.cplett.2007.01.073},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
month = {Mar},
|
||
number = {4-6},
|
||
pages = {341--345},
|
||
publisher = {Elsevier BV},
|
||
title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
|
||
url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073},
|
||
volume = {436},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}
|
||
|
||
@article{Toulouse_2007,
|
||
author = {Toulouse, Julien and Umrigar, C. J.},
|
||
doi = {10.1063/1.2437215},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Feb},
|
||
number = {8},
|
||
pages = {084102},
|
||
publisher = {AIP Publishing},
|
||
title = {Optimization of quantum Monte Carlo wave functions by energy minimization},
|
||
url = {http://dx.doi.org/10.1063/1.2437215},
|
||
volume = {126},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2437215}}
|
||
|
||
@article{Wu_2007,
|
||
author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.},
|
||
doi = {10.1002/jcc.20603},
|
||
issn = {1096-987X},
|
||
journal = {Journal of Computational Chemistry},
|
||
month = {Feb},
|
||
number = {3},
|
||
pages = {703--714},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
|
||
url = {http://dx.doi.org/10.1002/jcc.20603},
|
||
volume = {28},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.20603}}
|
||
|
||
@article{Wagner_2007,
|
||
author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
|
||
doi = {10.1063/1.2428294},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jan},
|
||
number = {3},
|
||
pages = {034105},
|
||
publisher = {AIP Publishing},
|
||
title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
|
||
url = {http://dx.doi.org/10.1063/1.2428294},
|
||
volume = {126},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2428294}}
|
||
|
||
@article{Casula_2006,
|
||
author = {Casula, Michele},
|
||
doi = {10.1103/physrevb.74.161102},
|
||
issn = {1550-235X},
|
||
journal = {Physical Review B},
|
||
month = {Oct},
|
||
number = {16},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
|
||
url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
|
||
volume = {74},
|
||
year = {2006},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physrevb.74.161102}}
|
||
|
||
@article{Schultz_2005,
|
||
author = {Schultz, Nathan E. and Zhao, Yan and Truhlar, Donald G.},
|
||
doi = {10.1021/jp0539223},
|
||
issn = {1520-5215},
|
||
journal = {The Journal of Physical Chemistry A},
|
||
month = {Dec},
|
||
number = {49},
|
||
pages = {11127--11143},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Density Functionals for Inorganometallic and Organometallic Chemistry},
|
||
url = {http://dx.doi.org/10.1021/jp0539223},
|
||
volume = {109},
|
||
year = {2005},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/jp0539223}}
|
||
|
||
@article{Diedrich_2005,
|
||
author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan},
|
||
doi = {10.1063/1.1846654},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jan},
|
||
number = {2},
|
||
pages = {021101},
|
||
publisher = {AIP Publishing},
|
||
title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls},
|
||
url = {http://dx.doi.org/10.1063/1.1846654},
|
||
volume = {122},
|
||
year = {2005},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.1846654}}
|
||
|
||
@article{Takano_2004,
|
||
author = {Takano, Shuro and Yamamoto, Satoshi and Saito, Shuji},
|
||
doi = {10.1016/j.jms.2004.01.003},
|
||
issn = {0022-2852},
|
||
journal = {Journal of Molecular Spectroscopy},
|
||
month = {Apr},
|
||
number = {2},
|
||
pages = {137--144},
|
||
publisher = {Elsevier BV},
|
||
title = {The microwave spectrum of the FeS radical},
|
||
url = {http://dx.doi.org/10.1016/j.jms.2004.01.003},
|
||
volume = {224},
|
||
year = {2004},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/j.jms.2004.01.003}}
|
||
|
||
@article{Wagner_2003,
|
||
author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
|
||
doi = {10.1016/s0009-2614(03)00128-3},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
month = {Mar},
|
||
number = {3-4},
|
||
pages = {412--417},
|
||
publisher = {Elsevier BV},
|
||
title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
|
||
url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
|
||
volume = {370},
|
||
year = {2003},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}
|
||
|
||
@article{Grossman_2002,
|
||
author = {Grossman, Jeffrey C.},
|
||
doi = {10.1063/1.1487829},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jul},
|
||
number = {4},
|
||
pages = {1434--1440},
|
||
publisher = {AIP Publishing},
|
||
title = {Benchmark quantum Monte Carlo calculations},
|
||
url = {http://dx.doi.org/10.1063/1.1487829},
|
||
volume = {117},
|
||
year = {2002},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.1487829}}
|
||
|
||
@article{Manten_2001,
|
||
author = {Manten, Sebastian and L{\"u}chow, Arne},
|
||
doi = {10.1063/1.1394757},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Sep},
|
||
number = {12},
|
||
pages = {5362--5366},
|
||
publisher = {AIP Publishing},
|
||
title = {On the accuracy of the fixed-node diffusion quantum Monte Carlo method},
|
||
url = {http://dx.doi.org/10.1063/1.1394757},
|
||
volume = {115},
|
||
year = {2001},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.1394757}}
|
||
|
||
@article{Noro_2000,
|
||
author = {Noro, Takeshi and Sekiya, Masahiro and Koga, Toshikatsu and Matsuyama, Hisashi},
|
||
doi = {10.1007/s002140000126},
|
||
issn = {1432-2234},
|
||
journal = {Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)},
|
||
month = {Jun},
|
||
number = {2},
|
||
pages = {146--152},
|
||
publisher = {Springer Nature},
|
||
title = {Valence and correlated basis sets for the first-row transition atoms from Sc to Zn},
|
||
url = {http://dx.doi.org/10.1007/s002140000126},
|
||
volume = {104},
|
||
year = {2000},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1007/s002140000126}}
|
||
|
||
@article{Sokolova_2000,
|
||
author = {Sokolova, Svetlana and L{\"u}chow, Arne},
|
||
doi = {10.1016/s0009-2614(00)00276-1},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
month = {Apr},
|
||
number = {5-6},
|
||
pages = {421--424},
|
||
publisher = {Elsevier BV},
|
||
title = {An ab initio study of TiC with the diffusion quantum Monte Carlo method},
|
||
url = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1},
|
||
volume = {320},
|
||
year = {2000},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1016/s0009-2614(00)00276-1}}
|
||
|
||
@article{Bridgeman_2000,
|
||
author = {Bridgeman, Adam J. and Rothery, Joanne},
|
||
doi = {10.1039/a906523g},
|
||
issn = {1364-5447},
|
||
journal = {Journal of the Chemical Society, Dalton Transactions},
|
||
number = {2},
|
||
pages = {211--218},
|
||
publisher = {Royal Society of Chemistry (RSC)},
|
||
title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals},
|
||
url = {http://dx.doi.org/10.1039/a906523g},
|
||
year = {2000},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1039/a906523g}}
|
||
|
||
@article{Koga_1999,
|
||
author = {Koga, Toshikatsu and Tatewaki, Hiroshi and Matsuyama, Hisashi and Satoh, Yasuharu},
|
||
doi = {10.1007/s002140050479},
|
||
issn = {1432-2234},
|
||
journal = {Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)},
|
||
month = {Jun},
|
||
number = {1-6},
|
||
pages = {105--111},
|
||
publisher = {Springer Nature},
|
||
title = {Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr},
|
||
url = {http://dx.doi.org/10.1007/s002140050479},
|
||
volume = {102},
|
||
year = {1999},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1007/s002140050479}}
|
||
|
||
@article{Hubner_1998,
|
||
author = {H{\"u}bner, Olaf and Termath, Volker and Berning, Andreas and Sauer, Joachim},
|
||
doi = {10.1016/s0009-2614(98)00792-1},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
month = {Sep},
|
||
number = {1-3},
|
||
pages = {37--44},
|
||
publisher = {Elsevier BV},
|
||
title = {A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS−},
|
||
url = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1},
|
||
volume = {294},
|
||
year = {1998},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1016/s0009-2614(98)00792-1}}
|
||
|
||
@article{Zhang_1996,
|
||
author = {Zhang, Nan and Hayase, Takasuke and Kawamata, Hiroshi and Nakao, Kojiro and Nakajima, Atsushi and Kaya, Koji},
|
||
doi = {10.1063/1.471048},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Mar},
|
||
number = {10},
|
||
pages = {3413--3419},
|
||
publisher = {AIP Publishing},
|
||
title = {Photoelectron spectroscopy of iron--sulfur cluster anions},
|
||
url = {http://dx.doi.org/10.1063/1.471048},
|
||
volume = {104},
|
||
year = {1996},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.471048}}
|
||
|
||
@article{Bauschlicher_1995,
|
||
author = {Bauschlicher, Charles W. and Ma\^{i}tre, Philippe},
|
||
doi = {10.1007/s002140050068},
|
||
issn = {0040-5744},
|
||
journal = {Theoretica Chimica Acta},
|
||
number = {2},
|
||
pages = {189},
|
||
publisher = {Springer Nature},
|
||
title = {Theoretical study of the first transition row oxides and sulfides},
|
||
url = {http://dx.doi.org/10.1007/s002140050068},
|
||
volume = {90},
|
||
year = {1995},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1007/s002140050068}}
|
||
|
||
@article{Nakano_1993b,
|
||
author = {Nakano, Haruyuki},
|
||
date-modified = {2017-10-07 12:09:28 +0000},
|
||
doi = {10.1063/1.465674},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Nov},
|
||
number = {10},
|
||
pages = {7983--7992},
|
||
publisher = {AIP Publishing},
|
||
title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions},
|
||
url = {http://dx.doi.org/10.1063/1.465674},
|
||
volume = {99},
|
||
year = {1993},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.465674}}
|
||
|
||
@article{Schmidt_1993,
|
||
author = {Schmidt, Michael W. and Baldridge, Kim K. and Boatz, Jerry A. and Elbert, Steven T. and Gordon, Mark S. and Jensen, Jan H. and Koseki, Shiro and Matsunaga, Nikita and Nguyen, Kiet A. and Su, Shujun and et al.},
|
||
doi = {10.1002/jcc.540141112},
|
||
issn = {1096-987X},
|
||
journal = {Journal of Computational Chemistry},
|
||
month = {Nov},
|
||
number = {11},
|
||
pages = {1347--1363},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {General atomic and molecular electronic structure system},
|
||
url = {http://dx.doi.org/10.1002/jcc.540141112},
|
||
volume = {14},
|
||
year = {1993},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.540141112}}
|
||
|
||
@article{Nakano_1993a,
|
||
author = {Nakano, Haruyuki},
|
||
date-modified = {2017-10-07 12:09:36 +0000},
|
||
doi = {10.1016/0009-2614(93)89016-b},
|
||
issn = {0009-2614},
|
||
journal = {Chemical Physics Letters},
|
||
month = {May},
|
||
number = {4-6},
|
||
pages = {372--378},
|
||
publisher = {Elsevier BV},
|
||
title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning},
|
||
url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
|
||
volume = {207},
|
||
year = {1993},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}}
|
||
|
||
@article{Schmidt_1990,
|
||
author = {Schmidt, K. E. and Moskowitz, J. W.},
|
||
doi = {10.1063/1.458750},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Sep},
|
||
number = {6},
|
||
pages = {4172--4178},
|
||
publisher = {AIP Publishing},
|
||
title = {Correlated Monte Carlo wave functions for the atoms He through Ne},
|
||
url = {http://dx.doi.org/10.1063/1.458750},
|
||
volume = {93},
|
||
year = {1990},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.458750}}
|
||
|
||
@article{Reynolds_1982,
|
||
author = {Reynolds, Peter J. and Ceperley, David M. and Alder, Berni J. and Lester, William A.},
|
||
date-modified = {2022-09-15 10:16:49 +0200},
|
||
doi = {10.1063/1.443766},
|
||
issn = {1089-7690},
|
||
journal = {J. Chem. Phys.},
|
||
month = {Dec},
|
||
number = {11},
|
||
pages = {5593--5603},
|
||
publisher = {AIP Publishing},
|
||
title = {Fixed‐node quantum Monte Carlo for moleculesa) b)},
|
||
url = {http://dx.doi.org/10.1063/1.443766},
|
||
volume = {77},
|
||
year = {1982},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.443766}}
|
||
|
||
@article{Marquart_1963,
|
||
author = {Marquart, J. R. and Berkowitz, J.},
|
||
doi = {10.1063/1.1734242},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jul},
|
||
number = {2},
|
||
pages = {283--285},
|
||
publisher = {AIP Publishing},
|
||
title = {Dissociation Energies of Some Metal Sulfides},
|
||
url = {http://dx.doi.org/10.1063/1.1734242},
|
||
volume = {39},
|
||
year = {1963},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.1734242}}
|
||
|
||
@article{Giner_2017b,
|
||
author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.},
|
||
date-modified = {2017-10-07 12:40:53 +0000},
|
||
doi = {10.1016/j.comptc.2017.03.001},
|
||
issn = {2210-271X},
|
||
journal = {Computational and Theoretical Chemistry},
|
||
month = {Sep},
|
||
pages = {134--140},
|
||
publisher = {Elsevier BV},
|
||
title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
|
||
url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001},
|
||
volume = {1116},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}}
|
||
|
||
@article{Garniron_2017b,
|
||
author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
|
||
date-modified = {2022-09-30 16:13:18 +0200},
|
||
doi = {10.1063/1.4992127},
|
||
journal = {J. Chem. Phys.},
|
||
month = {Jul},
|
||
number = {3},
|
||
pages = {034101},
|
||
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||
volume = {147},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4992127}}
|
||
|
||
@article{Giner_2017a,
|
||
author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
|
||
date-modified = {2017-10-07 12:40:49 +0000},
|
||
doi = {10.1063/1.4984616},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jun},
|
||
number = {22},
|
||
pages = {224108},
|
||
publisher = {AIP Publishing},
|
||
title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
|
||
url = {http://dx.doi.org/10.1063/1.4984616},
|
||
volume = {146},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4984616}}
|
||
|
||
@article{Garniron_2017a,
|
||
author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
|
||
date-modified = {2022-09-30 16:13:07 +0200},
|
||
doi = {10.1063/1.4980034},
|
||
journal = {J. Chem. Phys.},
|
||
month = {Apr},
|
||
number = {15},
|
||
pages = {154107},
|
||
title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
|
||
volume = {146},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4980034}}
|
||
|
||
@article{Scemama_2016,
|
||
author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel},
|
||
doi = {10.1002/jcc.24382},
|
||
issn = {0192-8651},
|
||
journal = {Journal of Computational Chemistry},
|
||
month = {Jun},
|
||
number = {20},
|
||
pages = {1866--1875},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Quantum Monte Carlo with very large multideterminant wavefunctions},
|
||
url = {http://dx.doi.org/10.1002/jcc.24382},
|
||
volume = {37},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.24382}}
|
||
|
||
@article{Caffarel_2016,
|
||
author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
|
||
doi = {10.1063/1.4947093},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Apr},
|
||
number = {15},
|
||
pages = {151103},
|
||
publisher = {AIP Publishing},
|
||
title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
|
||
url = {http://dx.doi.org/10.1063/1.4947093},
|
||
volume = {144},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4947093}}
|
||
|
||
@article{Giner_2016,
|
||
author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.},
|
||
doi = {10.1063/1.4940781},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Feb},
|
||
number = {6},
|
||
pages = {064101},
|
||
publisher = {AIP Publishing},
|
||
title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
|
||
url = {http://dx.doi.org/10.1063/1.4940781},
|
||
volume = {144},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4940781}}
|
||
|
||
@article{Giner_2015,
|
||
author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
|
||
doi = {10.1063/1.4905528},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jan},
|
||
number = {4},
|
||
pages = {044115},
|
||
publisher = {AIP Publishing},
|
||
title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
|
||
url = {http://dx.doi.org/10.1063/1.4905528},
|
||
volume = {142},
|
||
year = {2015},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4905528}}
|
||
|
||
@article{Scemama_2014,
|
||
author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.},
|
||
doi = {10.1063/1.4903985},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Dec},
|
||
number = {24},
|
||
pages = {244110},
|
||
publisher = {AIP Publishing},
|
||
title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
|
||
url = {http://dx.doi.org/10.1063/1.4903985},
|
||
volume = {141},
|
||
year = {2014},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4903985}}
|
||
|
||
@article{Caffarel_2014,
|
||
author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
|
||
doi = {10.1021/ct5004252},
|
||
issn = {1549-9626},
|
||
journal = {Journal of Chemical Theory and Computation},
|
||
month = {Dec},
|
||
number = {12},
|
||
pages = {5286--5296},
|
||
publisher = {American Chemical Society (ACS)},
|
||
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 CuCl2Molecule},
|
||
url = {http://dx.doi.org/10.1021/ct5004252},
|
||
volume = {10},
|
||
year = {2014},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/ct5004252}}
|
||
|
||
@article{Giner_2013,
|
||
author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
|
||
date-modified = {2022-09-15 10:19:05 +0200},
|
||
doi = {10.1139/cjc-2013-0017},
|
||
issn = {1480-3291},
|
||
journal = {Can. J. Chem.},
|
||
month = {Sep},
|
||
number = {9},
|
||
pages = {879--885},
|
||
publisher = {Canadian Science Publishing},
|
||
title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
||
url = {http://dx.doi.org/10.1139/cjc-2013-0017},
|
||
volume = {91},
|
||
year = {2013},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}
|
||
|
||
@article{Scemama_2013,
|
||
author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William},
|
||
doi = {10.1002/jcc.23216},
|
||
issn = {0192-8651},
|
||
journal = {Journal of Computational Chemistry},
|
||
month = {Jan},
|
||
number = {11},
|
||
pages = {938--951},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond},
|
||
url = {http://dx.doi.org/10.1002/jcc.23216},
|
||
volume = {34},
|
||
year = {2013},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.23216}}
|
||
|
||
@article{Scemama_2011,
|
||
author = {Scemama, Anthony and Caffarel, Michel and Chaudret, Robin and Piquemal, Jean-Philip},
|
||
doi = {10.1021/ct1005938},
|
||
issn = {1549-9626},
|
||
journal = {Journal of Chemical Theory and Computation},
|
||
month = {Mar},
|
||
number = {3},
|
||
pages = {618--624},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Electron Pair Localization Function (EPLF) for Density Functional Theory andab InitioWave Function-Based Methods: A New Tool for Chemical Interpretation},
|
||
url = {http://dx.doi.org/10.1021/ct1005938},
|
||
volume = {7},
|
||
year = {2011},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/ct1005938}}
|
||
|
||
@article{Caffarel_2009,
|
||
author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
|
||
doi = {10.1007/s00214-009-0713-y},
|
||
issn = {1432-2234},
|
||
journal = {Theoretical Chemistry Accounts},
|
||
month = {Dec},
|
||
number = {3-4},
|
||
pages = {275--287},
|
||
publisher = {Springer Nature},
|
||
title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
|
||
url = {http://dx.doi.org/10.1007/s00214-009-0713-y},
|
||
volume = {126},
|
||
year = {2009},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}}
|
||
|
||
@article{Berge_s_2008,
|
||
author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof},
|
||
doi = {10.1021/jp711944v},
|
||
issn = {1520-5215},
|
||
journal = {The Journal of Physical Chemistry A},
|
||
month = {Jul},
|
||
number = {30},
|
||
pages = {7015--7026},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the*OH Attack: ab Initio and DFT Calculations vs Experiment},
|
||
url = {http://dx.doi.org/10.1021/jp711944v},
|
||
volume = {112},
|
||
year = {2008},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/jp711944v}}
|
||
|
||
@article{Caffarel_2007,
|
||
author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
|
||
doi = {10.1103/physrevlett.99.153001},
|
||
issn = {1079-7114},
|
||
journal = {Physical Review Letters},
|
||
month = {Oct},
|
||
number = {15},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Multireference Quantum Monte Carlo Study of theO4Molecule},
|
||
url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
|
||
volume = {99},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}}
|
||
|
||
@article{Assaraf_2007,
|
||
author = {Assaraf, Roland and Caffarel, Michel and Scemama, Anthony},
|
||
doi = {10.1103/physreve.75.035701},
|
||
issn = {1550-2376},
|
||
journal = {Physical Review E},
|
||
month = {Mar},
|
||
number = {3},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Improved Monte Carlo estimators for the one-body density},
|
||
url = {http://dx.doi.org/10.1103/PhysRevE.75.035701},
|
||
volume = {75},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevE.75.035701},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physreve.75.035701}}
|
||
|
||
@article{Scemama_2006b,
|
||
author = {Scemama, Anthony and Caffarel, Michel and Savin, Andreas},
|
||
date-modified = {2017-10-07 12:40:29 +0000},
|
||
doi = {10.1002/jcc.20526},
|
||
issn = {1096-987X},
|
||
journal = {Journal of Computational Chemistry},
|
||
number = {1},
|
||
pages = {442--454},
|
||
publisher = {Wiley-Blackwell},
|
||
title = {Maximum probability domains from Quantum Monte Carlo calculations},
|
||
url = {http://dx.doi.org/10.1002/jcc.20526},
|
||
volume = {28},
|
||
year = {2006},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.20526}}
|
||
|
||
@article{Scemama_2006a,
|
||
author = {Scemama, Anthony and Leli{\`e}vre, Tony and Stoltz, Gabriel and Canc{\`e}s, Eric and Caffarel, Michel},
|
||
date-modified = {2017-10-07 12:40:25 +0000},
|
||
doi = {10.1063/1.2354490},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Sep},
|
||
number = {11},
|
||
pages = {114105},
|
||
publisher = {AIP Publishing},
|
||
title = {An efficient sampling algorithm for variational Monte Carlo},
|
||
url = {http://dx.doi.org/10.1063/1.2354490},
|
||
volume = {125},
|
||
year = {2006},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2354490}}
|
||
|
||
@article{Scemama_2006c,
|
||
author = {Scemama, Anthony and Filippi, Claudia},
|
||
date-modified = {2017-10-07 12:40:34 +0000},
|
||
doi = {10.1103/physrevb.73.241101},
|
||
issn = {1550-235X},
|
||
journal = {Physical Review B},
|
||
month = {Jun},
|
||
number = {24},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Simple and efficient approach to the optimization of correlated wave functions},
|
||
url = {http://dx.doi.org/10.1103/PhysRevB.73.241101},
|
||
volume = {73},
|
||
year = {2006},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevB.73.241101},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physrevb.73.241101}}
|
||
|
||
@article{Scemama_2004,
|
||
author = {Scemama, Anthony and Chaquin, Patrick and Caffarel, Michel},
|
||
doi = {10.1063/1.1765098},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jul},
|
||
number = {4},
|
||
pages = {1725--1735},
|
||
publisher = {AIP Publishing},
|
||
title = {Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data},
|
||
url = {http://dx.doi.org/10.1063/1.1765098},
|
||
volume = {121},
|
||
year = {2004},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.1765098}}
|
||
|
||
@article{Assaraf_2000,
|
||
author = {Assaraf, Roland and Caffarel, Michel and Khelif, Anatole},
|
||
date-modified = {2022-09-15 10:17:18 +0200},
|
||
doi = {10.1103/physreve.61.4566},
|
||
issn = {1095-3787},
|
||
journal = {Phsys. Rev. E},
|
||
month = {Apr},
|
||
number = {4},
|
||
pages = {4566--4575},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Diffusion Monte Carlo methods with a fixed number of walkers},
|
||
url = {http://dx.doi.org/10.1103/PhysRevE.61.4566},
|
||
volume = {61},
|
||
year = {2000},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevE.61.4566},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physreve.61.4566}}
|
||
|
||
@article{Matthew_2017,
|
||
author = {Matthew, Daniel J. and Tieu, Erick and Morse, Michael D.},
|
||
doi = {10.1063/1.4979679},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Apr},
|
||
number = {14},
|
||
pages = {144310},
|
||
publisher = {AIP Publishing},
|
||
title = {Determination of the bond dissociation energies of FeX and NiX (X = C, S, Se)},
|
||
url = {http://dx.doi.org/10.1063/1.4979679},
|
||
volume = {146},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4979679}}
|
||
|
||
@article{Xiao_2016,
|
||
author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
|
||
doi = {10.1016/j.cej.2016.05.068},
|
||
issn = {1385-8947},
|
||
journal = {Chemical Engineering Journal},
|
||
month = {Dec},
|
||
pages = {251--259},
|
||
publisher = {Elsevier BV},
|
||
title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
|
||
url = {http://dx.doi.org/10.1016/j.cej.2016.05.068},
|
||
volume = {306},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/j.cej.2016.05.068}}
|
||
|
||
@article{Crack_2014,
|
||
author = {Crack, Jason C. and Green, Jeffrey and Thomson, Andrew J. and Brun, Nick E. Le},
|
||
doi = {10.1021/ar5002507},
|
||
issn = {1520-4898},
|
||
journal = {Accounts of Chemical Research},
|
||
month = {Oct},
|
||
number = {10},
|
||
pages = {3196--3205},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
|
||
url = {http://dx.doi.org/10.1021/ar5002507},
|
||
volume = {47},
|
||
year = {2014},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/ar5002507}}
|
||
|
||
@article{Stiefel_1996,
|
||
author = {Stiefel, Edward I.},
|
||
doi = {10.1021/bk-1996-0653.ch001},
|
||
isbn = {0841216029},
|
||
issn = {1947-5918},
|
||
journal = {Transition Metal Sulfur Chemistry},
|
||
month = {Nov},
|
||
pages = {2--38},
|
||
publisher = {American Chemical Society},
|
||
title = {Transition Metal Sulfur Chemistry: Biological and Industrial Significance and Key Trends},
|
||
url = {http://dx.doi.org/10.1021/bk-1996-0653.ch001},
|
||
year = {1996},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/bk-1996-0653.ch001}}
|
||
|
||
@article{Lee_2011,
|
||
author = {Lee, R. M. and Conduit, G. J. and Nemec, N. and L{\'o}pez R{\'\i}os, P. and Drummond, N. D.},
|
||
doi = {10.1103/physreve.83.066706},
|
||
issn = {1550-2376},
|
||
journal = {Physical Review E},
|
||
month = {Jun},
|
||
number = {6},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Strategies for improving the efficiency of quantum Monte Carlo calculations},
|
||
url = {http://dx.doi.org/10.1103/PhysRevE.83.066706},
|
||
volume = {83},
|
||
year = {2011},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevE.83.066706},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physreve.83.066706}}
|
||
|
||
@article{Holmes_2017,
|
||
author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
|
||
date-modified = {2022-09-15 10:19:57 +0200},
|
||
doi = {10.1063/1.4998614},
|
||
issn = {1089-7690},
|
||
journal = {J. Chem. Phys.},
|
||
month = {Oct},
|
||
number = {16},
|
||
pages = {164111},
|
||
publisher = {AIP Publishing},
|
||
title = {Excited states using semistochastic heat-bath configuration interaction},
|
||
volume = {147},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4998614}}
|
||
|
||
@article{Huron_1973,
|
||
author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
|
||
date-modified = {2022-09-15 10:18:13 +0200},
|
||
doi = {10.1063/1.1679199},
|
||
issn = {1089-7690},
|
||
journal = {J. Chem. Phys.},
|
||
month = {Jun},
|
||
number = {12},
|
||
pages = {5745--5759},
|
||
publisher = {AIP Publishing},
|
||
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions},
|
||
url = {http://dx.doi.org/10.1063/1.1679199},
|
||
volume = {58},
|
||
year = {1973},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.1679199}}
|
||
|
||
@article{Evangelisti_1983,
|
||
author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul},
|
||
doi = {10.1016/0301-0104(83)85011-3},
|
||
issn = {0301-0104},
|
||
journal = {Chemical Physics},
|
||
month = {Feb},
|
||
number = {1},
|
||
pages = {91--102},
|
||
publisher = {Elsevier BV},
|
||
title = {Convergence of an improved CIPSI algorithm},
|
||
url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3},
|
||
volume = {75},
|
||
year = {1983},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}}
|
||
|
||
@article{Bender_1969,
|
||
author = {Bender, Charles F. and Davidson, Ernest R.},
|
||
doi = {10.1103/physrev.183.23},
|
||
issn = {0031-899X},
|
||
journal = {Physical Review},
|
||
month = {Jul},
|
||
number = {1},
|
||
pages = {23--30},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
|
||
url = {http://dx.doi.org/10.1103/physrev.183.23},
|
||
volume = {183},
|
||
year = {1969},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/physrev.183.23}}
|
||
|
||
@article{Whitten_1969,
|
||
author = {Whitten, J. L. and Hackmeyer, Melvyn},
|
||
doi = {10.1063/1.1671985},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Dec},
|
||
number = {12},
|
||
pages = {5584--5596},
|
||
publisher = {AIP Publishing},
|
||
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
|
||
url = {http://dx.doi.org/10.1063/1.1671985},
|
||
volume = {51},
|
||
year = {1969},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.1671985}}
|
||
|
||
@article{Sharma_2017,
|
||
author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
|
||
date-modified = {2022-09-30 16:12:36 +0200},
|
||
doi = {10.1021/acs.jctc.6b01028},
|
||
journal = {J. Chem. Theory Comput.},
|
||
month = {Mar},
|
||
number = {4},
|
||
pages = {1595--1604},
|
||
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
||
volume = {13},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}}
|
||
|
||
@article{Mitas_1991,
|
||
author = {Lubo{\v{s}} Mit{\'{a}}{\v{s}} and Eric L. Shirley and David M. Ceperley},
|
||
doi = {10.1063/1.460849},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {sep},
|
||
number = {5},
|
||
pages = {3467--3475},
|
||
publisher = {{AIP} Publishing},
|
||
title = {Nonlocal pseudopotentials and diffusion Monte Carlo},
|
||
url = {https://doi.org/10.1063%2F1.460849},
|
||
volume = {95},
|
||
year = 1991,
|
||
bdsk-url-1 = {https://doi.org/10.1063%2F1.460849},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1063/1.460849}}
|
||
|
||
@article{Fahy_1990,
|
||
author = {Fahy, S. and Wang, X. W. and Louie, Steven G.},
|
||
doi = {10.1103/PhysRevB.42.3503},
|
||
journal = {Phys. Rev. B},
|
||
month = aug,
|
||
number = {6},
|
||
pages = {3503--3522},
|
||
shorttitle = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids},
|
||
timestamp = {2017-11-16T10:54:00Z},
|
||
title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon},
|
||
url = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
|
||
volume = {42},
|
||
year = {1990},
|
||
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/PhysRevB.42.3503}}
|
||
|
||
@article{Hammond_1987,
|
||
author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester},
|
||
doi = {10.1063/1.453345},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {jul},
|
||
number = {2},
|
||
pages = {1130--1136},
|
||
publisher = {{AIP} Publishing},
|
||
title = {Valence quantum Monte Carlo with ab initio effective core potentials},
|
||
url = {https://doi.org/10.1063%2F1.453345},
|
||
volume = {87},
|
||
year = 1987,
|
||
bdsk-url-1 = {https://doi.org/10.1063%2F1.453345},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1063/1.453345}}
|
||
|
||
@article{Toulouse_2008,
|
||
author = {Toulouse, Julien and Umrigar, C. J.},
|
||
doi = {10.1063/1.2908237},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {May},
|
||
number = {17},
|
||
pages = {174101},
|
||
publisher = {AIP Publishing},
|
||
title = {Full optimization of Jastrow--Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules},
|
||
url = {http://dx.doi.org/10.1063/1.2908237},
|
||
volume = {128},
|
||
year = {2008},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2908237}}
|
||
|
||
@article{Umrigar_2007,
|
||
author = {Umrigar, C. J. and Toulouse, Julien and Filippi, Claudia and Sorella, S. and Hennig, R. G.},
|
||
doi = {10.1103/physrevlett.98.110201},
|
||
issn = {1079-7114},
|
||
journal = {Physical Review Letters},
|
||
month = {Mar},
|
||
number = {11},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
|
||
url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
|
||
volume = {98},
|
||
year = {2007},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physrevlett.98.110201}}
|
||
|
||
@article{Umrigar_2005,
|
||
author = {Umrigar, C. J. and Filippi, Claudia},
|
||
doi = {10.1103/physrevlett.94.150201},
|
||
issn = {1079-7114},
|
||
journal = {Physical Review Letters},
|
||
month = {Apr},
|
||
number = {15},
|
||
publisher = {American Physical Society (APS)},
|
||
title = {Energy and Variance Optimization of Many-Body Wave Functions},
|
||
url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
|
||
volume = {94},
|
||
year = {2005},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
|
||
bdsk-url-2 = {http://dx.doi.org/10.1103/physrevlett.94.150201}}
|
||
|
||
@article{Tubman_2016,
|
||
author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
|
||
doi = {10.1063/1.4955109},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Jul},
|
||
number = {4},
|
||
pages = {044112},
|
||
publisher = {AIP Publishing},
|
||
title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
|
||
url = {http://dx.doi.org/10.1063/1.4955109},
|
||
volume = {145},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4955109}}
|
||
|
||
@article{Per_2017,
|
||
author = {Per, Manolo C. and Cleland, Deidre M.},
|
||
doi = {10.1063/1.4981527},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Apr},
|
||
number = {16},
|
||
pages = {164101},
|
||
publisher = {AIP Publishing},
|
||
title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo},
|
||
url = {http://dx.doi.org/10.1063/1.4981527},
|
||
volume = {146},
|
||
year = {2017},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4981527}}
|
||
|
||
@article{Evangelista_2014,
|
||
author = {Evangelista, Francesco A.},
|
||
doi = {10.1063/1.4869192},
|
||
issn = {1089-7690},
|
||
journal = {The Journal of Chemical Physics},
|
||
month = {Mar},
|
||
number = {12},
|
||
pages = {124114},
|
||
publisher = {AIP Publishing},
|
||
title = {Adaptive multiconfigurational wave functions},
|
||
url = {http://dx.doi.org/10.1063/1.4869192},
|
||
volume = {140},
|
||
year = {2014},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4869192}}
|
||
|
||
@article{Liu_2016,
|
||
author = {Liu, Wenjian and Hoffmann, Mark R.},
|
||
doi = {10.1021/acs.jctc.5b01099},
|
||
issn = {1549-9626},
|
||
journal = {Journal of Chemical Theory and Computation},
|
||
month = {Mar},
|
||
number = {3},
|
||
pages = {1169--1178},
|
||
publisher = {American Chemical Society (ACS)},
|
||
title = {iCI: Iterative CI toward full CI},
|
||
url = {http://dx.doi.org/10.1021/acs.jctc.5b01099},
|
||
volume = {12},
|
||
year = {2016},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b01099}}
|