Direct method for optimized effective potentials in density-functional theory

被引：259

作者：

Yang, WT ^{[1
]}

Wu, Q ^{[1
]}

机构：

[1] Duke Univ, Dept Chem, Durham, NC 27708 USA

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 14期

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

D O I：

10.1103/PhysRevLett.89.143002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The conventional optimized effective potential method is based on a difficult-to-solve integral equation. In the new method, this potential is constructed as a sum of a fixed potential and a linear combination of basis functions. The energy derivatives with respect to the coefficients of the linear combination are obtained. This enables calculations by optimization methods. Accurate atomic and molecular calculations with Gaussian basis sets are presented for exact exchange functionals. This efficient and accurate method for the optimized effective potential should play an important role in the development and application of density functionals.

引用

页数：4

共 50 条

[21] Density-functional theory vs density-functional fits
Becke, Axel D.
JOURNAL OF CHEMICAL PHYSICS, 2022, 156 (21):
[22] Adiabatic ab initio time-dependent density-functional theory employing optimized-effective-potential many-body perturbation theory potentials
Bokhan, D
Bartlett, RJ
PHYSICAL REVIEW A, 2006, 73 (02):
[23] THE DENSITY-FUNCTIONAL THEORY
MORGON, NH
CUSTODIO, R
QUIMICA NOVA, 1995, 18 (01): : 44 - 55
[24] Optimized effective potential in real time:: Problems and prospects in time-dependent density-functional theory
Mundt, Michael
Kuemmel, Stephan
PHYSICAL REVIEW A, 2006, 74 (02):
[25] DENSITY-FUNCTIONAL THEORY
PARR, RG
CHEMICAL & ENGINEERING NEWS, 1990, 68 (29) : 45 - 45
[26] Optimized effective potential method in current-spin-density-functional theory
Pittalis, S.
Kurth, S.
Helbig, N.
Gross, E. K. U.
PHYSICAL REVIEW A, 2006, 74 (06):
[27] LOCAL THERMODYNAMIC MAPPING FOR EFFECTIVE LIQUID DENSITY-FUNCTIONAL THEORY
KYRLIDIS, A
BROWN, RA
PHYSICAL REVIEW A, 1992, 45 (08): : 5654 - 5659
[28] DENSITY-FUNCTIONAL THEORY USING AN OPTIMIZED EXCHANGE-CORRELATION POTENTIAL
GRABO, T
GROSS, EKU
CHEMICAL PHYSICS LETTERS, 1995, 240 (1-3) : 141 - 150
[29] Density-functional theory calculations with correct long-range potentials
Wu, Q
Ayers, PW
Yang, WT
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (06): : 2978 - 2990
[30] MULTIGRID METHOD FOR ELECTROSTATIC COMPUTATIONS IN DENSITY-FUNCTIONAL THEORY
MERRICK, MP
IYER, KA
BECK, TL
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 136 - PHYS

← 1 2 3 4 5 →