2022
DOI: 10.48550/arxiv.2203.05623
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GPU Acceleration of Large-Scale Full-Frequency GW Calculations

Victor Wen-zhe Yu,
Marco Govoni

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 on the latest leadership high-performance computing systems it is possible to extend the scope of GW calculations. We present a GPU acceleration study of the full-frequency GW method as implemented in the WEST code. Excellent performance is achieved through the use of (i) … Show more

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