Ab initio density functional theory for spin-polarized systems

被引：21

作者：

Bokhan, Denis ^{[1
]}

Bartlett, Rodney J. ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 427卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.07.020

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：

Ab initio density functional method, based on second-order many-body perturbation theory has been generalized to apply to spinpolarized open-shell systems. Results for energies and V-xc are presented. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：466 / 471

页数：6

共 50 条

[1] The ab initio density functional theory applied for spin-polarized calculations
Smiga, Szymon
Marusiak, Volodymyr
Grabowski, Ireneusz
Fabiano, Eduardo
JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (05):
[2] Ab initio theory of excitons and optical properties for spin-polarized systems:: Application to antiferromagnetic MnO
Roedl, C.
Fuchs, F.
Furthmuller, J.
Bechstedt, F.
PHYSICAL REVIEW B, 2008, 77 (18)
[3] Ab initio relativistic spin-polarized theory of angle-resolved photoemission
Woods, M
Ernst, A
Strange, P
Temmerman, WM
JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (38) : 8607 - 8624
[4] CHEMICAL-REACTIVITY IN SPIN-POLARIZED DENSITY FUNCTIONAL THEORY
GALVAN, M
VELA, A
GAZQUEZ, JL
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (22): : 6470 - 6474
[5] One-Electron Reduced Density Matrix Functional Theory of Spin-Polarized Systems
Cioslowski, Jerzy
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (03) : 1578 - 1585
[6] Ab initio interaction potential of the spin-polarized manganese dimer
Buchachenko, A. A.
CHEMICAL PHYSICS LETTERS, 2008, 459 (1-6) : 73 - 76
[7] Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
Rivera-Julio, J.
Hernandez-Nieves, A. D.
JOURNAL OF LOW TEMPERATURE PHYSICS, 2015, 179 (1-2) : 3 - 8
[8] Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
J. Rivera-Julio
A. D. Hernández-Nieves
Journal of Low Temperature Physics, 2015, 179 : 3 - 8
[9] APPLICATION OF THE RELATIVISTIC THEORY TO THE SPIN-POLARIZED LOCAL-DENSITY FUNCTIONAL THEORY
GUO, YF
WHITEHEAD, MA
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1992, 90 (3-4): : 243 - 250
[10] 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):

← 1 2 3 4 5 →