On the convergence of the hartree-fock selfconsistency procedure
作者:
E.B. Starikov,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 78,
issue 2
页码: 285-305
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300100241
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A dynamical viewpoint on the electronic system of a molecule is systematically introduced. It is shown that the conventional quantum-chemical consideration can be treated as a particular case of a more general approach connected with taking into account the time-dependence of molecular-orbital coefficients. Possible physical reasons for such a time-dependence are analysed. The Poincaré mapping for the collective electron dynamics in a molecule has been derived as a mapping of the idempotent matrix set into itself. Convergence conditions for this mapping as well as for the conventional Hartree-Fock selfconsistency procedure have been studied using the well-known fixed-point theorems. A possible physical significance of the divergence of Hartree-Fock selfconsistency procedure is discussed and some ways of extending the scope of the conventional quantum-chemical approaches are proposed.
点击下载:
PDF (1244KB)
返 回