Details

Autor(en) / Beteiligte

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

Titel

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

Ist Teil von

• Journal of physics. Condensed matter, 2018-04, Vol.30 (19)

Ort / Verlag

United States: IOP Publishing

Erscheinungsjahr

2018

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.