Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers

被引:69
作者
Cancès, E [1 ]
机构
[1] Ecole Natl Ponts & Chaussees, CERMICS, F-77455 Cite Descartes 2, Marne La Vallee, France
关键词
D O I
10.1063/1.1373430
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The calculations of electronic ground state energies, following either the Hartree-Fock or the Kohn-Sham schemes, are major issues in quantum chemistry. In a recent publication, we have proposed a new numerical method, namely the relaxed constrained algorithms (RCA), to solve the Hartree-Fock problem. The purpose of the present paper is to discuss the extension of this method to the case of the Kohn-Sham problem. It is shown that RCA seems to be more robust than other self-consistent field algorithms currently used and that they provide in addition a natural way to solve the extended Kohn-Sham problem, obtained by allowing fractional occupancy of the single-particle orbitals. (C) 2001 American Institute of Physics.
引用
收藏
页码:10616 / 10622
页数:7
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