Rapid computation of all sets of electron-repulsion integrals for large-scale molecules

A concept of nonredundant sets of primitive gaussian basis functions is described, which proved highly efficient for rapid computing all sets of electron-repulsion integrals. Combination of the RT parallel algorithm with the nonredundant method demonstrated performance faster than the G amess progra...

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Vydáno v:Chemical Physics Letters Ročník 377; číslo 1; s. 43 - 48
Hlavní autoři: Takashima, Hajime, Kitamura, Kunihiro
Médium: Journal Article
Jazyk:angličtina
japonština
Vydáno: Amsterdam Elsevier B.V 01.08.2003
Elsevier BV
Elsevier Science
Témata:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Repulsion integral
Molecules
Computation time
SCF calculations
Calculation methods
ISSN:0009-2614, 1873-4448
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Shrnutí:A concept of nonredundant sets of primitive gaussian basis functions is described, which proved highly efficient for rapid computing all sets of electron-repulsion integrals. Combination of the RT parallel algorithm with the nonredundant method demonstrated performance faster than the G amess program by a margin greater than fivefold even with a single processor calculation, making it ideal for large-scale SCF calculations. Further performance gains require accelerating calculations of initial auxiliary integrals.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(03)01091-1