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
Intel Corporation
arXiv:1802.06922 [physics.comp-ph], (20 Feb 2018)


   title={QMCPACK: An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids},

   author={Kim, Jeongnim and Baczewski, Andrew and Beaudet, Todd D. and Benali, Anouar and Bennett, M. Chandler and Berrill, Mark A. and Blunt, Nick S. and Casula, Michele and Ceperley, David M. and Chiesa, Simone and Clark, Bryan K. and III, Raymond C. Clay and Delaney, Kris T. and Dewing, Mark and Esler, Kenneth P. and Hao, Hongxia and Heinonen, Olle and Kent, Paul R. C. and Krogel, Jaron T. and Kylanpaa, Ilkka and Li, Ying Wai and Lopez, M. Graham and Luo, Ye and Martin, Richard M. and Mathuriya, Amrita and McMinis, Jeremy and Melton, Cody A. and Mitas, Lubos and Morales, Miguel A. and Neuscamman, Eric and Parker, William D. and Flores, Sergio D. Pineda and Romero, Nichols A. and Rubenstein, Brenda M. and Shea, Jacqueline A. R. and Shin, Hyeondeok and Shulenburger, Luke and Tillack, Andreas and Townsend, Joshua P. and Tubman, Norm M. and Goetz, Brett Van Der and Vincent, Jordan E. and Yang, Yubo and Zhang, Shuai and Zhao, Luning},






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.
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