Real-space post-Hartree-Fock correlation models

被引:67
作者
Becke, AD [1 ]
机构
[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
D O I
10.1063/1.1844493
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
Real-space models of nondynamical correlation between electrons of opposite spin and of parallel spin in multicenter (molecular) systems are discussed. These models are designed to be partnered with Hartree- Fock or exact Kohn- Sham exchange. Thus the numerous and well-known problems of local density-functional exchange-correlation approximations, especially in stretched odd-electron systems, are circumvented. (C) 2005 American Institute of Physics.
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页数:6
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