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            Wheeler, William A.; Pathak, Shivesh; Kleiner, Kevin G.; Yuan, Shunyue; Rodrigues, João N. B.; Lorsung, Cooper; Krongchon, Kittithat; Chang, Yueqing; Zhou, Yiqing; Busemeyer, Brian; et al (, The Journal of Chemical Physics)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.more » « less
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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)
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