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

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.
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
  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; Argonne National Lab. (ANL), Argonne, IL (United States). 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. University Chemical Lab., Cambridge (United Kingdom)
  8. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  9. Sorbonne Univ., Paris (France). Inst. de Mineralogie, de Physique des Materiaux 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). Materials 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 Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computational Sciences and Engineering Division
  17. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & 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. (LBNL), 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 Inst. of Science and Technology, Ulsan (Republic of Korea). Center for Superfunctional Materials
Publication Date:
Report Number(s):
SAND2018-4319J
Journal ID: ISSN 0953-8984
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231; NA0003525; AC02-06CH11357
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
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (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) (SC-22); USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); Oak Ridge National Laboratory (ORNL); Argonne National Laboratory, Argonne Leadership Computing Facility, Early Science Program; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; quantum Monte Carlo; electronic structure; quantum chemistry; QMCPACK; Quantum Monte Carlo
OSTI Identifier:
1435235
Alternate Identifier(s):
OSTI ID: 1461464; OSTI ID: 1477867

Kim, Jeongnim, Baczewski, Andrew T., 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., Kylanpaa, 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., Web. doi:10.1088/1361-648X/aab9c3.
Kim, Jeongnim, Baczewski, Andrew T., 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., Kylanpaa, 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. doi:10.1088/1361-648X/aab9c3.
Kim, Jeongnim, Baczewski, Andrew T., 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., Kylanpaa, 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. 2018. "QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids". United States. doi:10.1088/1361-648X/aab9c3.
@article{osti_1435235,
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 T. 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 Kylanpaa, 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 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},
journal = {Journal of Physics. Condensed Matter},
number = 19,
volume = 30,
place = {United States},
year = {2018},
month = {4}
}