Self-consistent field method for open-shell systems within the density-matrix functional theory

被引：4

作者：

Irimia, Marinela ^{[1
]}

Wang, Jian ^{[2
]}

机构：

[1] Huzhou Univ, Int Sch, Huzhou, Zhejiang, Peoples R China

[2] Huzhou Univ, Sch Sci, Huzhou 313000, Zhejiang, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2024年 / 45卷 / 04期

基金：

美国国家科学基金会;

关键词：

density matrix functional theory; electron correlation; information entropy; UHF; EXCHANGE-CORRELATION-ENERGY; PHASE DILEMMA; ORBITALS; CONVERGENCE; CUMULANT; ENTROPY; HARTREE; STATES;

D O I：

10.1002/jcc.27232

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The unrestricted Hartree-Fock method is extended to correlation calculation within the density-matrix functional theory. The method is derived from an entropic cumulant functional for the correlation energy. The eigenvalue equations for the spin-orbitals are modified by the orbital occupation numbers. The Euler equation for the occupation numbers results in the Fermi-Dirac distribution, which is very efficient to update as soon as the orbital eigenvalue equations are solved. The method is demonstrated on the ground state of O2$$ {}_2 $$.

引用

页码：222 / 229

页数：8

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