Techniques for High-Performance Construction of Fock Matrices

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.

Bibtex:

@article{huang2020jcp,
    title = {Techniques for high-performance construction of {Fock} matrices},
    volume = {152},
    issn = {0021-9606, 1089-7690},
    doi = {10.1063/1.5129452},
    number = {2},
    journal = {The Journal of Chemical Physics},
    author = {Huang, Hua and Sherrill, C. David and Chow, Edmond},
    month = {Jan},
    year = {2020},
    pages = {024122},
}