An Effective Algorithm of the Hartree–Fock Approach with the Storing of Two-Electron Integrals in the Resolution of Identity ApproximationстатьяИсследовательская статья
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 26 июня 2024 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:617
Последняя страница:625
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.