@article{86e9db0a167146d4877a1d448e1b942f,
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 = "Funding Information: 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). Publisher Copyright: {\textcopyright} 2018 IOP Publishing Ltd.",
year = "2018",
month = apr,
day = "20",
doi = "10.1088/1361-648X/aab9c3",
language = "English (US)",
volume = "30",
journal = "Journal of Physics Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",
number = "19",
}