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@article{Ceperley1978,
title = {Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions},
author = {Ceperley, D.},
journal = {Phys. Rev. B},
volume = {18},
issue = {7},
pages = {3126--3138},
numpages = {0},
year = {1978},
month = {Oct},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.18.3126},
url = {https://link.aps.org/doi/10.1103/PhysRevB.18.3126}
}
@article{CeperleyAlderPRL1980,
Author = {Ceperley, D. M. and Alder, B. J.},
Issue = {7},
Journal = {Physical Review Letters},
Month = {Aug},
Pages = {566--569},
Publisher = {American Physical Society},
Title = {Ground State of the Electron Gas by a Stochastic Method},
Volume = {45},
Year = {1980},
url = {http://dx.doi.org/10.1103/PhysRevLett.45.566}
}
@article{Drummond2004,
author = {Drummond, N. D. and Towler, M. D. and Needs, R. J.},
doi = {10.1103/PhysRevB.70.235119},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
number = {23},
pages = {1--11},
title = {{Jastrow correlation factor for atoms, molecules, and solids}},
volume = {70},
year = {2004}
}
@article{Burkatzki07,
author = "Burkatzki, M. and Filippi, C. and Dolg, M.",
title = "Energy-consistent pseudopotentials for quantum Monte Carlo calculations",
journal = "The Journal of Chemical Physics",
year = "2007",
volume = "126",
number = "23",
eid = 234105,
pages = "-",
url = "http://scitation.aip.org/content/aip/journal/jcp/126/23/10.1063/1.2741534",
doi = "http://dx.doi.org/10.1063/1.2741534"
}
@article{kato,
author = "Kato, T",
title = "Fundamental properties of Hamiltonian operators of the Schrodinger type",
journal = "Transactions of the American Mathematical Society",
volume = "70",
pages = {195-211},
year = {1951}
}
@article{Burkatzki08,
author = "Burkatzki, M. and Filippi, Claudia and Dolg, M.",
title = "Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations",
journal = "The Journal of Chemical Physics",
year = "2008",
volume = "129",
number = "16",
eid = 164115,
pages = "-",
url = "http://scitation.aip.org/content/aip/journal/jcp/129/16/10.1063/1.2987872",
doi = "http://dx.doi.org/10.1063/1.2987872"
}
@article{EslerKimCeperleyShulenburger2012,
author = {Kenneth P. Esler and Jeongnim Kim and David M. Ceperley and Luke Shulenburger},
title = {Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters},
journal ={Computing in Science and Engineering},
volume = {14},
number = {1},
issn = {1521-9615},
year = {2012},
pages = {40-51},
doi = {http://doi.ieeecomputersociety.org/10.1109/MCSE.2010.122},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
@article{Krogel2013,
title = {Quantum energy density: Improved efficiency for quantum Monte Carlo calculations},
author = {Krogel, Jaron T. and Yu, Min and Kim, Jeongnim and Ceperley, David M.},
journal = {Phys. Rev. B},
volume = {88},
issue = {3},
pages = {035137},
numpages = {10},
year = {2013},
month = {Jul},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.88.035137},
url = {http://link.aps.org/doi/10.1103/PhysRevB.88.035137}
}
@article{Krogel2014,
title = {Energy density matrix formalism for interacting quantum systems: Quantum Monte Carlo study},
author = {Krogel, Jaron T. and Kim, Jeongnim and Reboredo, Fernando A.},
journal = {Phys. Rev. B},
volume = {90},
issue = {3},
pages = {035125},
numpages = {8},
year = {2014},
month = {Jul},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.90.035125},
url = {http://link.aps.org/doi/10.1103/PhysRevB.90.035125}
}
@article{Natoli1995,
title = "An Optimized Method for Treating Long-Range Potentials ",
journal = "Journal of Computational Physics ",
volume = "117",
number = "1",
pages = "171 - 178",
year = "1995",
note = "",
issn = "0021-9991",
doi = "http://dx.doi.org/10.1006/jcph.1995.1054",
url = "http://www.sciencedirect.com/science/article/pii/S0021999185710546",
author = "Vincent Natoli and David M. Ceperley"
}
@article{Mitas1991,
author = "Mitas, Lubos and Shirley, Eric L. and Ceperley, David M.",
title = "Nonlocal pseudopotentials and diffusion Monte Carlo",
journal = "The Journal of Chemical Physics",
year = "1991",
volume = "95",
number = "5",
eid = "",
pages = "3467-3475",
url = "http://scitation.aip.org/content/aip/journal/jcp/95/5/10.1063/1.460849",
doi = "http://dx.doi.org/10.1063/1.460849"
}
@article{Chiesa2006,
title = {Finite-Size Error in Many-Body Simulations with Long-Range Interactions},
author = {Chiesa, Simone and Ceperley, David M. and Martin, Richard M. and Holzmann, Markus},
journal = {Phys. Rev. Lett.},
volume = {97},
issue = {7},
pages = {076404},
numpages = {4},
year = {2006},
month = {Aug},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.97.076404},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.97.076404}
}
@article{blips4QMC,
title = {{An efficient localized basis set for quantum Monte Carlo calculations on condensed matter}},
author = {Alf{\`{e}}, D. and Gillan, M. J.},
journal={Physical Review B},
volume = {70},
number = {16},
pages = {161101},
year = {2004},
publisher={APS}
}
@Article{Zhao:2016:dir_tar,
author = {Luning Zhao and Eric Neuscamman},
title = {An efficient variational principle for the direct optimization of excited states},
journal = {J. Chem. Theory. Comput.},
volume = {12},
pages = {3436},
year = {2016},
}
@Article{Zhao:2017:blocked_lm,
author = {Luning Zhao and Eric Neuscamman},
title = {A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo},
journal = {J. Chem. Theory. Comput.},
note = "DOI: 10.1021/acs.jctc.7b00119",
year = {2017},
}
@article{Krogel2016nexus,
title = "Nexus: A modular workflow management system for quantum simulation codes ",
journal = "Computer Physics Communications ",
volume = "198",
number = "",
pages = "154 - 168",
year = "2016",
note = "",
issn = "0010-4655",
doi = "http://dx.doi.org/10.1016/j.cpc.2015.08.012",
url = "http://www.sciencedirect.com/science/article/pii/S0010465515002982",
author = "Jaron T. Krogel",
keywords = "Workflow management",
keywords = "High-throughput",
keywords = "Electronic structure",
keywords = "Quantum Monte Carlo",
keywords = "Density functional theory",
keywords = "QMCPACK",
keywords = "Quantum Espresso",
keywords = "VASP "
}
@inproceedings{IPCC_SC17,
author = {Mathuriya, Amrita and Luo, Ye and Clay,III, Raymond C. and Benali, Anouar and Shulenburger, Luke and Kim, Jeongnim},
title = {Embracing a New Era of Highly Efficient and Productive Quantum Monte Carlo Simulations},
booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
series = {SC '17},
year = {2017},
isbn = {978-1-4503-5114-0},
location = {Denver, Colorado},
pages = {38:1--38:12},
articleno = {38},
numpages = {12},
url = {http://doi.acm.org/10.1145/3126908.3126952},
doi = {10.1145/3126908.3126952},
acmid = {3126952},
publisher = {ACM},
address = {New York, NY, USA},
keywords = {CPUs, QMC, optimizations, portability, vectorization},
}
@article{Kwon1993backflow,
title = {Effects of three-body and backflow correlations in the two-dimensional electron gas},
author = {Kwon, Yongkyung and Ceperley, D. M. and Martin, Richard M.},
journal = {Phys. Rev. B},
volume = {48},
issue = {16},
pages = {12037--12046},
numpages = {0},
year = {1993},
month = {Oct},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.48.12037},
url = {https://link.aps.org/doi/10.1103/PhysRevB.48.12037}
}
@article{Toulouse2007linear,
author = {Julien Toulouse and C. J. Umrigar},
title = {Optimization of quantum Monte Carlo wave functions by energy minimization},
journal = {The Journal of Chemical Physics},
volume = {126},
number = {8},
pages = {084102},
year = {2007},
doi = {10.1063/1.2437215},
URL = {http://dx.doi.org/10.1063/1.2437215},
eprint = {http://dx.doi.org/10.1063/1.2437215}
}
@article{PhysRevLett.90.136401,
title = {Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants},
author = {Zhang, Shiwei and Krakauer, Henry},
journal = {Phys. Rev. Lett.},
volume = {90},
issue = {13},
pages = {136401},
numpages = {4},
year = {2003},
month = {Apr},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.90.136401},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.136401}
}
@article{PhysRevE.70.056702,
title = {Quantum Monte Carlo method for the ground state of many-boson systems},
author = {Purwanto, Wirawan and Zhang, Shiwei},
journal = {Phys. Rev. E},
volume = {70},
issue = {5},
pages = {056702},
numpages = {18},
year = {2004},
month = {Nov},
publisher = {American Physical Society},
doi = {10.1103/PhysRevE.70.056702},
url = {https://link.aps.org/doi/10.1103/PhysRevE.70.056702}
}
@article{AFQMC_review,
title = {Auxiliary-Field Quantum Monte Carlo for Correlated Electron Systems},
author = {Zhang, Shiwei},
journal = {Modeling and Simulation},
volume = {3},
issue = {},
pages = {},
numpages = {},
year = {2013},
month = {},
publisher = {},
doi = {},
url = {http://hdl.handle.net/2128/5389}
}
@article{blunt_charge-transfer_2017,
title = {Charge-transfer excited states: {Seeking} a balanced and efficient wave function ansatz in variational {Monte} {Carlo}},
volume = {147},
issn = {0021-9606},
shorttitle = {Charge-transfer excited states},
doi = {10.1063/1.4998197},
abstract = {We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently introduced variation-after-response method [E. Neuscamman, J. Chem. Phys. 145, 081103 (2016)], this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. We demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.},
number = {19},
journal = {The Journal of Chemical Physics},
author = {Blunt, N. S. and Neuscamman, Eric},
month = nov,
year = {2017},
pages = {194101}
}
@article{Casula2006,
abstract = {We present a way to include non local potentials in the standard Diffusion Monte Carlo method without using the locality approximation. We define a stochastic projection based on a fixed node effective Hamiltonian, whose lowest energy is an upper bound of the true ground state energy, even in the presence of non local operators in the Hamiltonian. The variational property of the resulting algorithm provides a stable diffusion process, even in the case of divergent non local potentials, like the hard-core pseudopotentials. It turns out that the modification required to improve the standard Diffusion Monte Carlo algorithm is simple.},
archivePrefix = {arXiv},
arxivId = {cond-mat/0610246},
author = {Casula, Michele},
doi = {10.1103/PhysRevB.74.161102},
eprint = {0610246},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
keywords = {DMC,T-move},
mendeley-groups = {QMC-methods/DMC},
mendeley-tags = {DMC,T-move},
pages = {1--4},
primaryClass = {cond-mat},
title = {{Beyond the locality approximation in the standard diffusion Monte Carlo method}},
volume = {74},
year = {2006}
}
@article{Casula2010,
abstract = {We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a scheme recently devised to treat nonlocal pseudopotential in a variational way. We show that such scheme-when applied to large enough systems-maintains its effectiveness only at correspondingly small enough time-steps, and we present two simple upgrades of the method which guarantee the variational property in a size-consistent manner. For the LRDMC method, which is size-consistent and variational by construction, we enhance the computational efficiency by introducing: (i) an improved definition of the effective lattice Hamiltonian which remains size-consistent and entails a small lattice-space error with a known leading term and (ii) a new randomization method for the positions of the lattice knots which requires a single lattice-space.},
archivePrefix = {arXiv},
arxivId = {1002.0356},
author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
doi = {10.1063/1.3380831},
eprint = {1002.0356},
isbn = {0021-9606},
issn = {00219606},
journal = {Journal of Chemical Physics},
number = {15},
pmid = {20423174},
title = {{Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited}},
volume = {132},
year = {2010}
}
@article{Caffarel2013,
Author = {E. Giner, A. Scemama, M. Caffarel },
Journal = {Canadian Journal of Chemistry},
Pages = {9},
Title = { Using perturbatively selected configuration interaction in quantum Monte Carlo calculations },
Volume = {91},
Year = {2013}}
@Misc{QP,
author = {A. Scemamma},
title = {Quantum Package},
howpublished = {\url{https://github.com/LCPQ/quantum_package}},
year = {2013--2017}
}
@inproceedings{FladCaffarelSavin97,
Address = {World Scientific},
Author = {H.-J. Flad, M. Caffarel and A. Savin},
Booktitle = {Recent Advances in Quantum Monte Carlo Methods, Vol. III},
Pages = {73-98},
Publisher = {ed. by W. A. Lester},
Title = {Monte Carlo in solids},
Year = {1997}}
@Article{Diner1967,
author="Diner, S.
and Malrieu, J. P.
and Claverie, P.",
title="The use of perturbation methods for the study of the effects of configuration interaction",
journal="Theoretica chimica acta",
year="1967",
volume="8",
number="5",
pages="390--403",
abstract="The second order contribution to $\pi$ correlation energy of linear polyenes and polyacenes is studied in two partitions of the C.I. matrix, starting from delocalized Molecular Orbitals. When one uses the classical partition H=HSCF+V, the correlation energy increases proportionnai to the number of electrons, quite independently of the shape of the molecule. Another partition, which insures the perturbation matrix to be zero-diagonal, gives a larger 2 nd order correlation energy; the difference between the 2 nd order contributions of these two expressions tends to a constant and is larger for a compact system than for a linear one. The dependence of the correlation energy to the values of bielectronic integrals used at short distances shows that it arises mainly from short range interactions.",
issn="1432-2234",
doi="10.1007/BF00529454",
url="http://dx.doi.org/10.1007/BF00529454"
}
@article {Nesbet1955,
author = {Nesbet, R. K.},
title = {Configuration Interaction in Orbital Theories},
volume = {230},
number = {1182},
pages = {312--321},
year = {1955},
doi = {10.1098/rspa.1955.0134},
publisher = {The Royal Society},
abstract = {A systematic method is developed for estimating or calculating corrections for configuration interaction in atomic, molecular and nuclear wave-function calculations. Solutions of the Hartree-Fock equations for a single Slater determinant or approximate Hartree-Fock solutions obtained by Roothaan{\textquoteright}s iterative procedure have special properties which are used to simplify the matrix of the many-particle Hamiltonian. A restricted self-consistent field method is proposed for treating states of low symmetry. This method avoids the off-diagonal Lagrange multipliers encountered in previous methods and is adapted to configuration interaction calculations.},
issn = {0080-4630},
URL = {http://rspa.royalsocietypublishing.org/content/230/1182/312},
eprint = {http://rspa.royalsocietypublishing.org/content/230/1182/312.full.pdf},
journal = {Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences}
}
@article{Scemama2018,
author = {Scemama, Anthony and Garniron, Yann and Caffarel, Michel and Loos, Pierre-Francois},
title = {Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS},
journal = {Journal of Chemical Theory and Computation},
volume = {0},
number = {ja},
pages = {null},
year = {0},
doi = {10.1021/acs.jctc.7b01250},
URL = {
http://dx.doi.org/10.1021/acs.jctc.7b01250
},
eprint = {
http://dx.doi.org/10.1021/acs.jctc.7b01250
}
}
@article{Garniron2017-1,
author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
journal = {The Journal of Chemical Physics},
volume = {146},
number = {15},
pages = {154107},
year = {2017},
doi = {10.1063/1.4980034},
URL = {
https://doi.org/10.1063/1.4980034
},
eprint = {
https://doi.org/10.1063/1.4980034
}
}
@article{Garniron2017-2,
author = {Yann Garniron and Anthony Scemama and Pierre-François Loos and Michel Caffarel},
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
journal = {The Journal of Chemical Physics},
volume = {147},
number = {3},
pages = {034101},
year = {2017},
doi = {10.1063/1.4992127},
URL = {
https://doi.org/10.1063/1.4992127
},
eprint = {
https://doi.org/10.1063/1.4992127
}
}
@article {Scemama2016,
author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel},
title = {Quantum Monte Carlo with very large multideterminant wavefunctions},
journal = {Journal of Computational Chemistry},
volume = {37},
number = {20},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.24382},
doi = {10.1002/jcc.24382},
pages = {1866--1875},
keywords = {quantum Monte Carlo, fixed-node diffusion Monte Carlo, large multideterminant wavefunction, configuration interaction},
year = {2016},
}
@article {schmidt93,
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 Windus, Theresa L. and Dupuis, Michel and Montgomery, John A.},
title = {General atomic and molecular electronic structure system},
journal = {Journal of Computational Chemistry},
volume = {14},
number = {11},
publisher = {John Wiley & Sons, Inc.},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.540141112},
doi = {10.1002/jcc.540141112},
pages = {1347--1363},
year = {1993},
}
@article {Sun2018,
author = {Sun, Qiming and Berkelbach, Timothy C. and Blunt, Nick S. and Booth, George H. and Guo, Sheng and Li, Zhendong and Liu, Junzi and McClain, James D. and Sayfutyarova, Elvira R. and Sharma, Sandeep and Wouters, Sebastian and Chan, Garnet Kin-Lic},
title = {PySCF: the Python-based simulations of chemistry framework},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
volume = {8},
number = {1},
publisher = {Wiley Periodicals, Inc.},
issn = {1759-0884},
url = {http://dx.doi.org/10.1002/wcms.1340},
doi = {10.1002/wcms.1340},
pages = {n/a--n/a},
year = {2018},
}
@article {Fedorov2004,
author = {Fedorov, Dmitri G. and Olson, Ryan M. and Kitaura, Kazuo and Gordon, Mark S. and Koseki, Shiro},
title = {A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)},
journal = {Journal of Computational Chemistry},
volume = {25},
number = {6},
publisher = {Wiley Subscription Services, Inc., A Wiley Company},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.20018},
doi = {10.1002/jcc.20018},
pages = {872--880},
keywords = {fragment molecular orbital (FMO), GAMESS, DDI, parallel},
year = {2004},
}
@article{Ma2005,
author = {A. Ma and M. D. Towler and N. D. Drummond and R. J. Needs},
title = {Scheme for adding electron–nucleus cusps to Gaussian orbitals},
journal = {The Journal of Chemical Physics},
volume = {122},
number = {22},
pages = {224322},
year = {2005},
doi = {10.1063/1.1940588},
URL = {
https://doi.org/10.1063/1.1940588
},
eprint = {
https://doi.org/10.1063/1.1940588
}
}
@article{Gaskell1961,
author={T Gaskell},
title={The Collective Treatment of a Fermi Gas: II},
journal={Proceedings of the Physical Society},
volume={77},
number={6},
pages={1182},
url={http://stacks.iop.org/0370-1328/77/i=6/a=312},
year={1961},
}
@article{Gaskell1962,
author={T Gaskell},
title={The Collective Treatment of Many-body Systems: III},
journal={Proceedings of the Physical Society},
volume={80},
number={5},
pages={1091},
url={http://stacks.iop.org/0370-1328/80/i=5/a=307},
year={1962},
}
@article{Luo2018hyb,
author={Ye Luo and Kenneth P. Esler and Paul R. C. Kent and Luke Shulenburger},
title={An efficient hybrid orbital representation for quantum Monte Carlo calculations},
journal={submitted to The Journal of Chemical Physics},
volume={},
number={},
pages={},
year={2018},
}
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