We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.
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Pathak, Shivesh ; Rakib, Tawfiqur ; Hou, Run ; Nevidomskyy, Andriy ; Ertekin, Elif ; Johnson, Harley T. ; Wagner, Lucas K. ( , Physical Review B)
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Uhl, Jonathan T. ; Pathak, Shivesh ; Schorlemmer, Danijel ; Liu, Xin ; Swindeman, Ryan ; Brinkman, Braden A. ; LeBlanc, Michael ; Tsekenis, Georgios ; Friedman, Nir ; Behringer, Robert ; et al ( , Scientific Reports)