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 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 .
Keywords
Cite
@article{arxiv.1802.06922,
title = {QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids},
author = {Jeongnim Kim and Andrew Baczewski and Todd D. Beaudet and Anouar Benali and M. Chandler Bennett and Mark A. Berrill and Nick S. Blunt and Edgar Josue Landinez Borda and Michele Casula and David M. Ceperley and Simone Chiesa and Bryan K. Clark and Raymond C. Clay and Kris T. Delaney and Mark Dewing and Kenneth P. Esler and Hongxia Hao and Olle Heinonen and Paul R. C. Kent and Jaron T. Krogel and Ilkka Kylanpaa and Ying Wai Li and M. Graham Lopez and Ye Luo and Fionn D. Malone and Richard M. Martin and Amrita Mathuriya and Jeremy McMinis and Cody A. Melton and Lubos Mitas and Miguel A. Morales and Eric Neuscamman and William D. Parker and Sergio D. Pineda Flores and Nichols A. Romero and Brenda M. Rubenstein and Jacqueline A. R. Shea and Hyeondeok Shin and Luke Shulenburger and Andreas Tillack and Joshua P. Townsend and Norm M. Tubman and Brett Van Der Goetz and Jordan E. Vincent and D. ChangMo Yang and Yubo Yang and Shuai Zhang and Luning Zhao},
journal= {arXiv preprint arXiv:1802.06922},
year = {2018}
}