1. QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
- Author
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Kim, Jeongnim, Baczewski, Andrew, Beaudet, Todd D., Benali, Anouar, Bennett, M. Chandler, Berrill, Mark A., Blunt, Nick S., Borda, Edgar Josue Landinez, Casula, Michele, Ceperley, David M., Chiesa, Simone, Clark, Bryan K., Clay III, 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., Flores, Sergio D. Pineda, Romero, Nichols A., Rubenstein, Brenda M., Shea, Jacqueline A. R., Shin, Hyeondeok, Shulenburger, Luke, Tillack, Andreas, Townsend, Joshua P., Tubman, Norm M., Van Der Goetz, Brett, Vincent, Jordan E., Yang, D. ChangMo, Yang, Yubo, Zhang, Shuai, Zhao, Luning, Beaudet, Todd, Bennett, M Chandler, Berrill, Mark, Blunt, Nick, Borda, Edgar Josué Landinez, Ceperley, David, Clark, Bryan, Clay, Raymond, Delaney, Kris, Esler, Kenneth, Kent, Paul, Krogel, Jaron, Kylänpää, Ilkka, Lopez, M Graham, Malone, Fionn, Martin, Richard, Melton, Cody, Morales, Miguel, Parker, William, Pineda Flores, Sergio, Romero, Nichols, Rubenstein, Brenda, Shea, Jacqueline, Townsend, Joshua, Tubman, Norm, Vincent, Jordan, Yang, D ChangMo, Physics Department (UIUC), University of Illinois at Urbana-Champaign [Urbana], University of Illinois System-University of Illinois System, Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), Materials Research Laboratory, University of California [Santa Barbara] (UCSB), University of California-University of California, Argonne National Laboratory, Helmholtz zentrum für Schwerionenforschung GmbH (GSI), Department of Earth and Planetary Sciences [Evanston], Northwestern University [Evanston], Département Réseaux, Sécurité et Multimédia (RSM), Université européenne de Bretagne - European University of Brittany (UEB)-Télécom Bretagne-Institut Mines-Télécom [Paris] (IMT), School of Information and Electronic Engineering, Shandong Institute of Business and Technology, Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), University of California [Santa Barbara] (UC Santa Barbara), and University of California (UC)-University of California (UC)
- Subjects
Quantum Monte Carlo ,Fluids & Plasmas ,Monte Carlo method ,physics.chem-ph ,Ab initio ,FOS: Physical sciences ,Electronic structure ,01 natural sciences ,Quantum chemistry ,quantum chemistry ,[PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph] ,CUDA ,Physics - Chemical Physics ,0103 physical sciences ,Nanotechnology ,General Materials Science ,Reptation Monte Carlo ,010306 general physics ,Wave function ,Physics ,Chemical Physics (physics.chem-ph) ,010304 chemical physics ,Materials Engineering ,Computational Physics (physics.comp-ph) ,electronic structure ,Condensed Matter Physics ,Computational physics ,physics.comp-ph ,quantum Monte Carlo ,[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] ,Physics - Computational Physics - Abstract
International audience; 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 .
- Published
- 2018
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