Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Virginia, Charlottesville, VA (United States). Dept. of Mechanical and Aerospace Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility and Computational Science Division
North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division
Univ. Chemical Lab., Cambridge (United Kingdom)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sorbonne Univ., Paris, (France). Inst. de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC)
Univ. of Illinois, Urbana, IL (United States). Dept. of Physics
Univ. of California, Santa Barbara, CA (United States). Materials Research Lab.
Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Division
Stone Ridge Technology, Bel Air, MD (United States)
Brown Univ., Providence, RI (United States). Dept. of Chemistry
Argonne National Lab. (ANL), Argonne, IL (United States). Material Science Division; Northwestern Univ., Evanston, IL (United States). Northwestern-Argonne Inst. for Science and Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computational Sciences and Engineering Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences
Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab., Berkeley, CA (United States). Chemical Sciences Division
Univ. of Wisconsin-Parkside, Kenosha, WI (United States). Dept. of Mathematics and Physics
Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
Ulsan National Ins. of Science and Technology, Ulsan (Republic of Korea). Center for Superfunctional Materials
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 wave functions 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 (CPU) and graphical processing unit (GPU) 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://www.qmcpack.org.
Kim, Jeongnim, et al. "<tt>QMCPACK</tt> : an open source <i>ab initio</i> quantum Monte Carlo package for the electronic structure of atoms, molecules and solids." Journal of Physics. Condensed Matter, vol. 30, no. 19, Apr. 2018. https://doi.org/10.1088/1361-648X/aab9c3
Kim, Jeongnim, Baczewski, Andrew D., Beaudet, Todd D., Benali, Anouar, Bennett, M. Chandler, Berrill, Mark A., Blunt, Nick S., Borda, Edgar Josué Landinez, Casula, Michele, Ceperley, David M., Chiesa, Simone, Clark, Bryan K., Clay, Raymond C., Delaney, Kris T., Dewing, Mark, Esler, Kenneth P., Hao, Hongxia, Heinonen, Olle, ... Zhao, Luning (2018). <tt>QMCPACK</tt> : an open source <i>ab initio</i> quantum Monte Carlo package for the electronic structure of atoms, molecules and solids. Journal of Physics. Condensed Matter, 30(19). https://doi.org/10.1088/1361-648X/aab9c3
Kim, Jeongnim, Baczewski, Andrew D., Beaudet, Todd D., et al., "<tt>QMCPACK</tt> : an open source <i>ab initio</i> quantum Monte Carlo package for the electronic structure of atoms, molecules and solids," Journal of Physics. Condensed Matter 30, no. 19 (2018), https://doi.org/10.1088/1361-648X/aab9c3
@article{osti_1435235,
author = {Kim, Jeongnim and Baczewski, Andrew D. and Beaudet, Todd D. and Benali, Anouar and Bennett, M. Chandler and Berrill, Mark A. and Blunt, Nick S. and Borda, Edgar Josué Landinez and Casula, Michele and Ceperley, David M. and others},
title = {<tt>QMCPACK</tt> : an open source <i>ab initio</i> quantum Monte Carlo package for the electronic structure of atoms, molecules and solids},
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 wave functions 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 (CPU) and graphical processing unit (GPU) 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://www.qmcpack.org.},
doi = {10.1088/1361-648X/aab9c3},
url = {https://www.osti.gov/biblio/1435235},
journal = {Journal of Physics. Condensed Matter},
issn = {ISSN 0953-8984},
number = {19},
volume = {30},
place = {United States},
publisher = {IOP Publishing},
year = {2018},
month = {04}}
Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 230, Issue 1182, p. 312-321https://doi.org/10.1098/rspa.1955.0134
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 378, Issue 2166https://doi.org/10.1098/rsta.2019.0056