Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory

被引：263

作者：

Ivanov, S ^{[1
]}

Hirata, S ^{[1
]}

Bartlett, RJ ^{[1
]}

机构：

[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

来源：

PHYSICAL REVIEW LETTERS | 1999年 / 83卷 / 26期

关键词：

D O I：

10.1103/PhysRevLett.83.5455

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The exact orbital-dependent exchange (EXX) energy formalism within the linear-combination-of-atomic-orbital Kohn-Sham density functional theory for polyatomic molecules is presented and implemented. The exchange energies and occupied orbital; energies obtained from EXX are very close to the corresponding Hartree-Fock (HF) values, whereas the EXX unoccupied orbital energies are significantly lower than the HF values. We demonstrate that the current approximate correlation functionals deteriorate the orbital energies when combined with EXX.

引用

页码：5455 / 5458

页数：4

共 36 条

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