GPU Acceleration of Large-Scale Full-Frequency GW Calculations.
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DOI: 10.1021/acs.jctc.2c00241
Abstract: Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at scale… read more here.
Keywords: gpu acceleration; large scale; full frequency; scale full ... See more keywords