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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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