1948 lines
72 KiB
BibTeX
1948 lines
72 KiB
BibTeX
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@article{Scuseria_1989,
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Author = {G. E. Scuseria and H. F. Schaefer III},
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Year = {1989},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.455827}}
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Year = {1988},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.455269}}
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Eprint = {1808.02049},
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Title = {An efficient deterministic perturbation theory for selected configuration interaction methods},
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Title = {Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00536}}
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Annote = {QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater--Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.},
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Title = {{QMCPACK}: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids},
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Year = 2018,
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Bdsk-Url-1 = {https://doi.org/10.1088%2F1361-648x%2Faab9c3},
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Bdsk-Url-2 = {https://doi.org/10.1088/1361-648x/aab9c3}}
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