An Effective Algorithm of the Hartree–Fock Approach with the Storing of Two-Electron Integrals in the Resolution of Identity Approximation

Авторы: Glebov I.O., Poddubnyi V.V.
Журнал: Russian Journal of Physical Chemistry A
Том: 98
Номер: 4
Год издания: 2024
Издательство: Pleiades Publishing, Ltd
Местоположение издательства: Road Town, United Kingdom
Первая страница: 617
Последняя страница: 625
DOI: 10.1134/S0036024424040101
Аннотация: The authors obtain the standard version of the restricted Hartree–Fock approach with the storingof two-electron integrals in the resolution of identity approximation or Cholesky expansion. The most labor-intensive stages of the algorithm are formulated as matrix-vector operations, allowing efficient use of modernlinear algebra libraries. The algorithm is shown to have high performance and good parallelism. It is com-pared to a direct version, based on the repeated recalculation of two-electron integrals without storing themin the computer’s memory. It is shown that the developed algorithm is more efficient for calculations usinglarge basis sets. With small basis sets, this algorithm is more efficient than the direct one for small andmedium-sized molecules.
Добавил в систему: Глебов Илья Олегович

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