Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems

被引：22

作者：

Helbig, N. ^{[1
,2
,4
]}

Lathiotakis, N. N. ^{[1
,3
,4
]}

Gross, E. K. U. ^{[1
,4
]}

机构：

[1] Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany

[2] Catholic Univ Louvain, Unit Physicochim & Phys Mat, B-1348 Louvain, Belgium

[3] Natl Hellen Res Fdn, Inst Theoret & Phys Chem, GR-11635 Athens, Greece

[4] Free Univ Berlin, European Theoret Spect Facil, D-14195 Berlin, Germany

来源：

PHYSICAL REVIEW A | 2009年 / 79卷 / 02期

关键词：

chemical potential; density functional theory; energy gap; orbital calculations; ENERGY;

D O I：

10.1103/PhysRevA.79.022504

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We employ reduced-density-matrix-functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derived with special attention to the spins of the neutral and the charged systems. We discuss the effects of different functionals as well as the changes due to different basis sets. Also, we investigate the importance of varying the natural orbitals for the calculation of the fundamental gap.

引用

页数：9

共 50 条

[31] Noncollinear spin-spiral phase for the uniform electron gas within reduced-density-matrix-functional theory
Eich, F. G.
Kurth, S.
Proetto, C. R.
Sharma, S.
Gross, E. K. U.
PHYSICAL REVIEW B, 2010, 81 (02):
[32] Restricted density functional theory of linear time-dependent properties in open-shell molecules
Rinkevicius, Z
Tunell, I
Salek, P
Vahtras, O
Ågren, H
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (01): : 34 - 46
[33] THE ORIGIN OF ENERGY FUNCTIONAL IN ROOTHAAN OPEN-SHELL SCF THEORY
KLIMKO, GT
MESTECHKIN, MM
PLAKHUTIN, BN
ZHIDOMIROV, GM
EVARESTOV, RA
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 37 (01) : 35 - 50
[34] DIRECT MINIMIZATION OF ENERGY FUNCTIONAL IN LCAO-MO DENSITY MATRIX FORMALISM .1. CLOSED AND OPEN-SHELL SYSTEMS
POLEZZO, S
THEORETICA CHIMICA ACTA, 1975, 38 (03): : 211 - 221
[35] Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations
Luo, Sijie
Averkiev, Boris
Yang, Ke R.
Xu, Xuefei
Truhlar, Donald G.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (01) : 102 - 121
[36] ENERGY PARTITIONING THEORY FOR OPEN-SHELL SYSTEMS AT AN INDO LEVEL
SCHOELLER, WW
MOLECULAR PHYSICS, 1979, 37 (04) : 1037 - 1043
[37] INTERACTIONS OF OPEN-SHELL SYSTEMS - RHF MOLECULAR POTENTIAL EQUATIONS
JUNG, C
SAUER, J
CHEMICAL PHYSICS LETTERS, 1977, 46 (03) : 438 - 441
[38] DISCONTINUITY OF THE EXCHANGE CORRELATION POTENTIAL IN DENSITY FUNCTIONAL THEORY
SCHONHAMMER, K
GUNNARSSON, O
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1987, 20 (24): : 3675 - 3689
[39] Spin-restricted density functional approach to the open-shell problem
Filatov, M
Shaik, S
CHEMICAL PHYSICS LETTERS, 1998, 288 (5-6) : 689 - 697
[40] Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes
Andjelkovic, Ljubica
Gruden-Pavlovic, Maja
Zlatar, Matija
CHEMICAL PHYSICS, 2015, 460 : 64 - 74

← 1 2 3 4 5 →