GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions - researchr publication

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William P. Huhn, Björn Lange, Victor Wen-zhe Yu, Mina Yoon, Volker Blum. GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions. Computer Physics Communications, 254:107314, 2020. [doi]

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