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Title: QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

Abstract

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.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [6];  [7];  [8];  [9];  [10];  [10];  [10];  [2];  [11];  [12];  [13];  [14];  [15]; ORCiD logo [16];  [17] more »;  [17];  [18];  [6]; ORCiD logo [4]; ORCiD logo [8];  [10];  [1];  [8];  [5];  [5];  [8]; ORCiD logo [19]; ORCiD logo [20];  [21];  [4];  [14];  [21];  [12];  [2];  [18]; ORCiD logo [2];  [21];  [21];  [10]; ORCiD logo [22];  [10];  [8];  [21] « less
+ Show Author Affiliations
  1. Intel Corporation, Hillsboro, OR (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Univ. of Virginia, Charlottesville, VA (United States). Dept. of Mechanical and Aerospace Engineering
  4. Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility and Computational Science Division
  5. North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
  6. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division
  7. Univ. Chemical Lab., Cambridge (United Kingdom)
  8. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  9. Sorbonne Univ., Paris, (France). Inst. de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC)
  10. Univ. of Illinois, Urbana, IL (United States). Dept. of Physics
  11. Univ. of California, Santa Barbara, CA (United States). Materials Research Lab.
  12. Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Division
  13. Stone Ridge Technology, Bel Air, MD (United States)
  14. Brown Univ., Providence, RI (United States). Dept. of Chemistry
  15. Argonne National Lab. (ANL), Argonne, IL (United States). Material Science Division; Northwestern Univ., Evanston, IL (United States). Northwestern-Argonne Inst. for Science and Engineering
  16. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computational Sciences and Engineering Division
  17. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  18. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences
  19. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab., Berkeley, CA (United States). Chemical Sciences Division
  20. Univ. of Wisconsin-Parkside, Kenosha, WI (United States). Dept. of Mathematics and Physics
  21. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  22. Ulsan National Ins. of Science and Technology, Ulsan (Republic of Korea). Center for Superfunctional Materials
Publication Date:
Research Org.:
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); Argonne National Laboratory (ANL), Argonne, IL (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
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; USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1616965
Alternate Identifier(s):
OSTI ID: 1435235; OSTI ID: 1461464; OSTI ID: 1477867
Report Number(s):
SAND-2018-4319J
Journal ID: ISSN 0953-8984; ark:/13030/qt4qh616xs; TRN: US2106690
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231; NA0003525; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 30; Journal Issue: 19; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; quantum Monte Carlo; electronic structure; quantum chemistry; 97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; QMCPACK; Quantum Monte Carlo

Citation Formats

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, Kent, Paul R. C., Krogel, Jaron T., Kylänpää, Ilkka, Li, Ying Wai, Lopez, M. Graham, Luo, Ye, Malone, Fionn D., Martin, Richard M., Mathuriya, Amrita, McMinis, Jeremy, Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Parker, William D., Pineda Flores, Sergio D., Romero, Nichols A., Rubenstein, Brenda M., Shea, Jacqueline A. R., Shin, Hyeondeok, Shulenburger, Luke, Tillack, Andreas F., Townsend, Joshua P., Tubman, Norm M., Van Der Goetz, Brett, Vincent, Jordan E., Yang, D. ChangMo, Yang, Yubo, Zhang, Shuai, and Zhao, Luning. QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids. United States: N. p., 2018. Web. doi:10.1088/1361-648x/aab9c3.
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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, Kent, Paul R. C., Krogel, Jaron T., Kylänpää, Ilkka, Li, Ying Wai, Lopez, M. Graham, Luo, Ye, Malone, Fionn D., Martin, Richard M., Mathuriya, Amrita, McMinis, Jeremy, Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Parker, William D., Pineda Flores, Sergio D., Romero, Nichols A., Rubenstein, Brenda M., Shea, Jacqueline A. R., Shin, Hyeondeok, Shulenburger, Luke, Tillack, Andreas F., Townsend, Joshua P., Tubman, Norm M., Van Der Goetz, Brett, Vincent, Jordan E., Yang, D. ChangMo, Yang, Yubo, Zhang, Shuai, & Zhao, Luning. QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids. United States. https://doi.org/10.1088/1361-648x/aab9c3
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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, Kent, Paul R. C., Krogel, Jaron T., Kylänpää, Ilkka, Li, Ying Wai, Lopez, M. Graham, Luo, Ye, Malone, Fionn D., Martin, Richard M., Mathuriya, Amrita, McMinis, Jeremy, Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Parker, William D., Pineda Flores, Sergio D., Romero, Nichols A., Rubenstein, Brenda M., Shea, Jacqueline A. R., Shin, Hyeondeok, Shulenburger, Luke, Tillack, Andreas F., Townsend, Joshua P., Tubman, Norm M., Van Der Goetz, Brett, Vincent, Jordan E., Yang, D. ChangMo, Yang, Yubo, Zhang, Shuai, and Zhao, Luning. Thu . "QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids". United States. https://doi.org/10.1088/1361-648x/aab9c3. https://www.osti.gov/servlets/purl/1616965.
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@article{osti_1616965,
title = {QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids},
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 Chiesa, Simone and Clark, Bryan K. and Clay, Raymond C. and Delaney, Kris T. and Dewing, Mark and Esler, Kenneth P. and Hao, Hongxia and Heinonen, Olle and Kent, Paul R. C. and Krogel, Jaron T. and Kylänpää, Ilkka and Li, Ying Wai and Lopez, M. Graham and Luo, Ye and Malone, Fionn D. and Martin, Richard M. and Mathuriya, Amrita and McMinis, Jeremy and Melton, Cody A. and Mitas, Lubos and Morales, Miguel A. and Neuscamman, Eric and Parker, William D. and Pineda Flores, Sergio D. and Romero, Nichols A. and Rubenstein, Brenda M. and Shea, Jacqueline A. R. and Shin, Hyeondeok and Shulenburger, Luke and Tillack, Andreas F. and Townsend, Joshua P. and Tubman, Norm M. and Van Der Goetz, Brett and Vincent, Jordan E. and Yang, D. ChangMo and Yang, Yubo and Zhang, Shuai and Zhao, Luning},
abstractNote = {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.},
doi = {10.1088/1361-648x/aab9c3},
journal = {Journal of Physics. Condensed Matter},
number = 19,
volume = 30,
place = {United States},
year = {Thu Apr 19 00:00:00 EDT 2018},
month = {Thu Apr 19 00:00:00 EDT 2018}
}
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