Techniques for High-Performance Construction of Fock Matrices

Published in Journal of Chemical Physics, 152, 024122 (2020), 2020

Hua Huang, C. David Sherrill, and Edmond Chow, Techniques for High-Performance Construction of Fock Matrices

Journal of Chemical Physics, 152, 024122 (2020)

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Note: The PDF file here is an updated version. Compared to the published version, only Table V column “GTFock density fitting $[J^{-1/2}]$ Build” in this PDF file is updated. Previously I used the standard eigen-solver to compute $J^{-1/2}$, which is now replaced by the Cholesky decomposition.