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Accelerating VASP electronic structure calculations using graphic processing units

✍ Scribed by Mohamed Hacene; Ani Anciaux-Sedrakian; Xavier Rozanska; Diego Klahr; Thomas Guignon; Paul Fleurat-Lessard

Book ID
115558608
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
933 KB
Volume
33
Category
Article
ISSN
0192-8651

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## Abstract The approach used to calculate the two‐electron integral by many electronic structure packages including generalized atomic and molecular electronic structure system‐UK has been designed for CPU‐based compute units. We redesigned the two‐electron compute algorithm for acceleration on a