Time-dependent density-functional theory with a self-interaction correction

被引：40

作者：

Messud, J. ^{[1
]}

Dinh, P. M. ^{[1
]}

Reinhard, P. -G. ^{[2
]}

Suraud, E. ^{[1
]}

机构：

[1] Univ Toulouse, Phys Theor Lab, IRSAMC, CNRS, F-31062 Toulouse, France

[2] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.101.096404

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We discuss an implementation of the self-interaction correction for the local-density approximation to time-dependent density-functional theory. A variational formulation is given, taking care of the necessary constraints. A manageable and transparent propagation scheme using two sets of wave functions is proposed and applied to laser excitation with subsequent ionization of a dimer molecule.

引用

页数：4

共 50 条

[21] Self-interaction correction with an explicitly density-dependent functional
Unger, HJ
PHYSICS LETTERS A, 2001, 284 (2-3) : 124 - 129
[22] Failure of density-functional theory and time-dependent density-functional theory for large extended π systems
Cai, ZL
Sendt, K
Reimers, JR
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (12) : 5543 - 5549
[23] Time-dependent density-functional theory for extended systems
Botti, Silvana
Schindlmayr, Arno
Del Sole, Rodolfo
Reining, Lucia
REPORTS ON PROGRESS IN PHYSICS, 2007, 70 (03) : 357 - 407
[24] DENSITY-FUNCTIONAL PERTURBATION THEORY GOES TIME-DEPENDENT
Baroni, Stefano
Rocca, Dario
Gebauer, Ralph
ATTI ACCADEMIA PELORITANA DEI PERICOLANTI-CLASSE DI SCIENZE FISICHE MATEMATICHE E NATURALI, 2008, 86 (02):
[25] Multicomponent density-functional theory for time-dependent systems
Butriy, O.
Ebadi, H.
de Boeij, P. L.
van Leeuwen, R.
Gross, E. K. U.
PHYSICAL REVIEW A, 2007, 76 (05):
[26] Key concepts in time-dependent density-functional theory
Van Leeuwen, R
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2001, 15 (14): : 1969 - 2023
[27] Exact subsystem time-dependent density-functional theory
Toelle, Johannes
Boeckers, Michael
Neugebauer, Johannes
JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (18)
[28] TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY FOR MULTICOMPONENT SYSTEMS
LI, TC
TONG, PQ
PHYSICAL REVIEW A, 1986, 34 (01): : 529 - 532
[29] Critique of the foundations of time-dependent density-functional theory
Schirmer, J.
Dreuw, A.
PHYSICAL REVIEW A, 2007, 75 (02)
[30] Analysis of causality in time-dependent density-functional theory
Harbola, MK
Banerjee, A
PHYSICAL REVIEW A, 1999, 60 (06): : 5101 - 5104

← 1 2 3 4 5 →