A spin-polarized scheme tor obtaining quasi-particle energies within the density functional theory

被引：9

作者：

Barbiellini, B ^{[1
]}

Bansil, A ^{[1
]}

机构：

[1] Northeastern Univ, Dept Phys, Boston, MA 02115 USA

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2005年 / 66卷 / 12期

关键词：

metals; semi conductors; ab initio calculations;

D O I：

10.1016/j.jpcs.2005.09.014

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy of a majority or minority spin electron resulting from its interaction with the associated exchange and correlation holes by using appropriate spin-resolved pair correlation functions. A version of the method for treating systems with localized orbitals, including the case of partially filled metallic bands, is considered. Illustrative results on Cu are presented. (c) 2005 Elsevier Ltd. All rights reserved.

引用

页码：2192 / 2196

页数：5

共 50 条

[1] Dual descriptors within the framework of spin-polarized density functional theory
Chamorro, E.
Perez, P.
Duque, M.
De Proft, F.
Geerlings, P.
JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (06):
[2] AN APPROXIMATE QUASI-PARTICLE FUNCTIONAL IN THE DENSITY FUNCTIONAL THEORY
GLUSHKOV, AV
UKRAINSKII FIZICHESKII ZHURNAL, 1989, 34 (09): : 1422 - 1425
[3] Hardness and softness reactivity kernels within the spin-polarized density-functional theory
Chamorro, E
De Proft, F
Geerlings, P
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (15):
[4] The nuclear Fukui function: Generalization within Spin-Polarized Conceptual Density Functional Theory
De Proft, F.
Geerlings, P.
Chamorro, E.
ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B, 2005, 4A-4B : 1240 - 1243
[5] EXCHANGE AND CORRELATION IN DENSITY-FUNCTIONAL THEORY AND QUASI-PARTICLE THEORY
GODBY, RW
NEEDS, RJ
FARID, B
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, : 681 - 682
[6] Ab initio density functional theory for spin-polarized systems
Bokhan, Denis
Bartlett, Rodney J.
CHEMICAL PHYSICS LETTERS, 2006, 427 (4-6) : 466 - 471
[7] CHEMICAL-REACTIVITY IN SPIN-POLARIZED DENSITY FUNCTIONAL THEORY
GALVAN, M
VELA, A
GAZQUEZ, JL
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (22): : 6470 - 6474
[8] Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory
Gal, T.
Geerlings, P.
JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (14):
[9] Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
Alcoba, Diego R.
Lain, Luis
Torre, Alicia
Ona, Ofelia B.
Chamorro, Eduardo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (24) : 9594 - 9604
[10] UNIVERSAL QUASI-PARTICLE ENERGY FUNCTIONAL IN THE THEORY OF DENSITY FUNCTIONAL FOR A RELATIVISTIC ATOM
GLUSHKOV, AV
OPTIKA I SPEKTROSKOPIYA, 1989, 66 (01): : 31 - 35

← 1 2 3 4 5 →