ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs.
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DOI: 10.1021/acs.jctc.2c00934
Abstract: We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC) program, ipie, with preliminary timing benchmarks and new AFQMC results on the isomerization of [Cu2O2]2+. We demonstrate how implementations for both central and… read more here.
Keywords: python based; ipie; based auxiliary; auxiliary field ... See more keywords