A general penalty method for density-to-potential inversion

被引：6

作者：

Kumar, Ashish ^{[1
]}

Harbola, Manoj K. ^{[1
]}

机构：

[1] Indian Inst Technol Kanpur, Dept Phys, Kanpur 208016, Uttar Pradesh, India

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2020年 / 120卷 / 22期

关键词：

exchange-correlation potential; Levy's constrained search; Lieb's definition; universal functional of density; Zhao-Morrison-Parr method; EXCHANGE-CORRELATION POTENTIALS; KOHN-SHAM POTENTIALS; WAVE-FUNCTIONS; ELECTRON-DENSITIES; FUNCTIONAL THEORY; APPROXIMATION; ORBITALS; ACCURATE; SLATER; ENERGY;

D O I：

10.1002/qua.26400

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：

A general penalty method is presented for the construction of the Kohn-Sham system for a given density through Levy's constrained search. The method uses a functionalS[rho]of one's choice. Different forms ofS[rho]are used to calculate the kinetic energy and exchange-correlation potential of atoms, jellium spheres, and the Hookium, and consistency among results obtained from them is shown for each system.

引用

页数：15

共 70 条

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