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29 March 2024
 
  » arxiv » 1802.6922

 Article overview


QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim ; Andrew Baczewski ; Todd D. Beaudet ; Anouar Benali ; M. Chandler Bennett ; Mark A. Berrill ; Nick S. Blunt ; Michele Casula ; David M. Ceperley ; Simone Chiesa ; Bryan K. Clark ; Raymond C. Clay III ; Kris T. Delaney ; Mark Dewing ; Kenneth P. Esler ; Hongxia Hao ; Olle Heinonen ; Paul R. C. Kent ; Jaron T. Krogel ; Ilkka Kylanpaa ; Ying Wai Li ; M. Graham Lopez ; Ye Luo ; 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 Tillack ; Joshua P. Townsend ; Norm M. Tubman ; Brett Van Der Goetz ; Jordan E. Vincent ; Yubo Yang ; Shuai Zhang ; Luning Zhao ;
Date 20 Feb 2018
AbstractQMCPACK 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 this http URL .
Source arXiv, 1802.6922
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