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

Jeongnim Kim; Andrew T. Baczewski; Todd D. Beaudet; Anouar Benali; M. Chandler Bennett; Mark A. Berrill; Nick S. Blunt; Edgar Josué Landinez Borda; Michele Casula; David M. Ceperley; Simone Chiesa; Bryan K. Clark; Raymond C. Clay; Kris T. Delaney; Mark Dewing; Kenneth P. Esler; Hongxia Hao; Olle Heinonen; Paul R.C. Kent; Jaron T. Krogel; Ilkka Kylanpa; Ying Wai Li; M. Graham Lopez; Ye Luo; Fionn D. Malone; Richard M. Martin; Amrita Mathuriya; Jeremy McMinis; Cody A. Melton; Lubos Mitas; Miguel A. Morales; Eric Neuscamman; William D. Parker; Sergio D. Pineda Flores; Nichols A. Romero; Brenda M. Rubenstein; Jacqueline A.R. Shea; Hyeondeok Shin; Luke Shulenburger; Andreas F. Tillack; Joshua P. Townsend; Norm M. Tubman; Brett Van Der Goetz; Jordan E. Vincent; D. Changmo Yang; Yubo Yang; Shuai Zhang; Luning Zhao

doi:10.1088/1361-648X/aab9c3

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

Jeongnim Kim, Andrew T. Baczewski, Todd D. Beaudet, Anouar Benali, M. Chandler Bennett, Mark A. Berrill, Nick S. Blunt, Edgar Josué Landinez Borda, Michele Casula, David M. Ceperley, Simone Chiesa, Bryan K. Clark, Raymond C. Clay, Kris T. Delaney, Mark Dewing, Kenneth P. Esler, Hongxia Hao, Olle Heinonen, Paul R.C. Kent, Jaron T. KrogelIlkka Kylanpa, Ying Wai Li, M. Graham Lopez, Ye Luo, Fionn D. Malone, Richard M. Martin, Amrita Mathuriya, Jeremy McMinis, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, William D. Parker, Sergio D. Pineda Flores, Nichols A. Romero, Brenda M. Rubenstein, Jacqueline A.R. Shea, Hyeondeok Shin, Luke Shulenburger, Andreas F. Tillack, Joshua P. Townsend, Norm M. Tubman, Brett Van Der Goetz, Jordan E. Vincent, D. Changmo Yang, Yubo Yang, Shuai Zhang, Luning Zhao

Research output: Contribution to journal › Review article › peer-review

228 Scopus citations

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. The package is available at http://qmcpack.org.

Original language	English
Article number	195901
Journal	Journal of Physics Condensed Matter
Volume	30
Issue number	19
DOIs	https://doi.org/10.1088/1361-648X/aab9c3
State	Published - Apr 20 2018

Funding

25 This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

Funders	Funder number
DOE Office of Science	DE-AC05-00OR22725
US Department of Energy
US Department of Energy Office of Science
US National Science Foundation
U.S. Department of Energy
Office of Science
Basic Energy Sciences
National Nuclear Security Administration	DE-NA0003525
Oak Ridge National Laboratory	DE-AC02-06CH11357
Lawrence Berkeley National Laboratory	DE-AC02-05CH11231
Division of Materials Sciences and Engineering	17-SC-20-SC

Keywords

electronic structure
quantum Monte Carlo
quantum chemistry

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10.1088/1361-648X/aab9c3

Cite this

Kim, J., Baczewski, A. T., Beaudet, T. D., Benali, A., Bennett, M. C., Berrill, M. A., Blunt, N. S., Borda, E. J. L., Casula, M., Ceperley, D. M., Chiesa, S., Clark, B. K., Clay, R. C., Delaney, K. T., Dewing, M., Esler, K. P., Hao, H., Heinonen, O., Kent, P. R. C., ... Zhao, L. (2018). QMCPACK: An open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids. Journal of Physics Condensed Matter, 30(19), Article 195901. https://doi.org/10.1088/1361-648X/aab9c3

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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. The package is available at http://qmcpack.org.",

keywords = "electronic structure, quantum Monte Carlo, quantum chemistry",

author = "Jeongnim Kim and Baczewski, {Andrew T.} and Beaudet, {Todd D.} and Anouar Benali and Bennett, {M. Chandler} and Berrill, {Mark A.} and Blunt, {Nick S.} and Borda, {Edgar Josu{\'e} Landinez} and Michele Casula and Ceperley, {David M.} and Simone Chiesa and Clark, {Bryan K.} and Clay, {Raymond C.} and Delaney, {Kris T.} and Mark Dewing and Esler, {Kenneth P.} and Hongxia Hao and Olle Heinonen and Kent, {Paul R.C.} and Krogel, {Jaron T.} and Ilkka Kylanpa and Li, {Ying Wai} and Lopez, {M. Graham} and Ye Luo and Malone, {Fionn D.} and Martin, {Richard M.} and Amrita Mathuriya and Jeremy McMinis and Melton, {Cody A.} and Lubos Mitas and Morales, {Miguel A.} and Eric Neuscamman and Parker, {William D.} and {Pineda Flores}, {Sergio D.} and Romero, {Nichols A.} and Rubenstein, {Brenda M.} and Shea, {Jacqueline A.R.} and Hyeondeok Shin and Luke Shulenburger 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 Yubo Yang and Shuai Zhang and Luning Zhao",

note = "Publisher Copyright: {\textcopyright} 2018 IOP Publishing Ltd.",

year = "2018",

month = apr,

day = "20",

doi = "10.1088/1361-648X/aab9c3",

language = "English",

volume = "30",

journal = "Journal of Physics Condensed Matter",

issn = "0953-8984",

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Kim, J, Baczewski, AT, Beaudet, TD, Benali, A, Bennett, MC, Berrill, MA, Blunt, NS, Borda, EJL, Casula, M, Ceperley, DM, Chiesa, S, Clark, BK, Clay, RC, Delaney, KT, Dewing, M, Esler, KP, Hao, H, Heinonen, O, Kent, PRC , Krogel, JT, Kylanpa, I, Li, YW, Lopez, MG, Luo, Y, Malone, FD, Martin, RM, Mathuriya, A, McMinis, J, Melton, CA, Mitas, L, Morales, MA, Neuscamman, E, Parker, WD, Pineda Flores, SD, Romero, NA, Rubenstein, BM, Shea, JAR, Shin, H, Shulenburger, L, Tillack, AF, Townsend, JP, Tubman, NM, Van Der Goetz, B, Vincent, JE, Yang, DC, Yang, Y, Zhang, S & Zhao, L 2018, 'QMCPACK: An open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids', Journal of Physics Condensed Matter, vol. 30, no. 19, 195901. https://doi.org/10.1088/1361-648X/aab9c3

TY - JOUR

T1 - QMCPACK

T2 - An open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

AU - Kim, Jeongnim

AU - Baczewski, Andrew T.

AU - Beaudet, Todd D.

AU - Benali, Anouar

AU - Bennett, M. Chandler

AU - Berrill, Mark A.

AU - Blunt, Nick S.

AU - Borda, Edgar Josué Landinez

AU - Casula, Michele

AU - Ceperley, David M.

AU - Chiesa, Simone

AU - Clark, Bryan K.

AU - Clay, Raymond C.

AU - Delaney, Kris T.

AU - Dewing, Mark

AU - Esler, Kenneth P.

AU - Hao, Hongxia

AU - Heinonen, Olle

AU - Kent, Paul R.C.

AU - Krogel, Jaron T.

AU - Kylanpa, Ilkka

AU - Li, Ying Wai

AU - Lopez, M. Graham

AU - Luo, Ye

AU - Malone, Fionn D.

AU - Martin, Richard M.

AU - Mathuriya, Amrita

AU - McMinis, Jeremy

AU - Melton, Cody A.

AU - Mitas, Lubos

AU - Morales, Miguel A.

AU - Neuscamman, Eric

AU - Parker, William D.

AU - Pineda Flores, Sergio D.

AU - Romero, Nichols A.

AU - Rubenstein, Brenda M.

AU - Shea, Jacqueline A.R.

AU - Shin, Hyeondeok

AU - Shulenburger, Luke

AU - Tillack, Andreas F.

AU - Townsend, Joshua P.

AU - Tubman, Norm M.

AU - Van Der Goetz, Brett

AU - Vincent, Jordan E.

AU - Yang, D. Changmo

AU - Yang, Yubo

AU - Zhang, Shuai

AU - Zhao, Luning

PY - 2018/4/20

Y1 - 2018/4/20

N2 - 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.

AB - 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.

KW - electronic structure

KW - quantum Monte Carlo

KW - quantum chemistry

UR - http://www.scopus.com/inward/record.url?scp=85046285894&partnerID=8YFLogxK

U2 - 10.1088/1361-648X/aab9c3

DO - 10.1088/1361-648X/aab9c3

M3 - Review article

C2 - 29582782

AN - SCOPUS:85046285894

SN - 0953-8984

VL - 30

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 19

M1 - 195901

ER -

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

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