QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
Year: 2018
Type: article
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.
Authors: Jeongnim Kim, Andrew D 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 Kylänpää, 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
Institutions: Intel (United States), Sandia National Laboratories, University of Virginia, Argonne National Laboratory, Argonne Leadership Computing Facility, North Carolina State University, Oak Ridge National Laboratory, University of Cambridge, Lawrence Livermore National Laboratory, Centre National de la Recherche Scientifique, Sorbonne Université, Institut de minéralogie, de physique des matériaux et de cosmochimie, Institut de Recherche pour le Développement, University of Illinois Urbana-Champaign, University of California, Santa Barbara, Stone Ridge Technology (United States), Brown University, Northwestern University, Northwestern + Argonne Institute for Scientific and Engineering Excellence, Center for Nanophase Materials Sciences, Lawrence Berkeley National Laboratory, University of California, Berkeley, University of Wisconsin–Parkside, Ulsan National Institute of Science and Technology
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,325
Awards: G1019100964, G102163711, G1071216263, G107546177, G1079818582, G1143651532, G11630931, G1193633358, G121915436, G1286236842, G1286251239, G1313983767, G1474224145, G1591330662, G1645119126, G1664757510, G1796307089, G203625172, G2214935549, G2287611682, G2366088775, G2618837358, G262962599, G2638771445, G280414146, G2900453181, G2988778103, G30714459, G3075337988, G3083819904, G3318903820, G3886122786, G3945850812, G3961431766, G3976335900, G413247060, G4158950854, G419881185, G426311843, G42916606, G4423657506, G4501827968, G4903105778, G498139845, G5339743583, G5387317844, G6144542739, G650090426, G660390541, G660579501, G6652958823, G675320460, G6848031779, G6918803902, G7354628648, G7583137537, G807938293, G816254390, G8269158468, G8286507625, G855168022, G8906985441, G8922552302, G969889393, G993149817
OpenAlex ID: W2788316508