Fast Hartree-Fock calculations by simulated dynamics
作者:
H. Chacham,
J.R. Mohallem,
期刊:
Molecular Physics
(Taylor Available online 1990)
卷期:
Volume 70,
issue 3
页码: 391-400
ISSN:0026-8976
年代: 1990
DOI:10.1080/00268979000101071
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A molecular-dynamical formulation of the Hartree-Fock (HF) method is presented. The simulated-annealing and simulated-quenching (steepest-descent) techniques are applied to the minimization of the HF energy functional and to the solution of the HF equations. In a test application to the helium atom with Gaussian basis sets both techniques show good performances but have two drawbacks: an excessive number of Fock-matrix calculations and a slowing-down behaviour close to convergence. We propose a new multistep algorithm for the simulated-quenching technique in which both drawbacks are removed: the Fock-matrix calculations are reduced to a minimum and the slowing down does not occur. The resulting program is several times faster than standard self-consistent-field HF programs.
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