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

[31] Action formalism of time-dependent density-functional theory
Mosquera, Martin A.
PHYSICAL REVIEW A, 2013, 88 (02):
[32] Analysis of causality in time-dependent density-functional theory
Harbola, Manoj K.
Banerjee, Arup
Physical Review A - Atomic, Molecular, and Optical Physics, 1999, 60 (06): : 5101 - 5104
[33] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS
PERDEW, JP
ZUNGER, A
PHYSICAL REVIEW B, 1981, 23 (10): : 5048 - 5079
[34] Causality and symmetry in time-dependent density-functional theory
van Leeuwen, R
PHYSICAL REVIEW LETTERS, 1998, 80 (06) : 1280 - 1283
[35] Ultrasoft pseudopotentials in time-dependent density-functional theory
Walker, Brent
Gebauer, Ralph
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (16)
[36] Time-dependent density-functional theory for open systems
Zheng, Xiao
Wang, Fan
Yam, Chi Yung
Mo, Yan
Chen, GuanHua
PHYSICAL REVIEW B, 2007, 75 (19)
[37] Density-functional theory with optimized effective potential and self-interaction correction for ground states and autoionizing resonances
Tong, XM
Chu, SI
PHYSICAL REVIEW A, 1997, 55 (05) : 3406 - 3416
[38] Self-interaction corrected density-functional theory with unitary invariance: Applications to molecules
Pederson, Mark
Torsten, Hahn
Baruah, Tunna
Kao, Der-you
Simon, Liebing
Jens, Kortus
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
[39] Density-potential mapping in time-dependent density-functional theory
Maitra, N. T.
Todorov, T. N.
Woodward, C.
Burke, K.
PHYSICAL REVIEW A, 2010, 81 (04):
[40] Investigating interaction-induced chaos using time-dependent density-functional theory
Wasserman, Adam
Maitra, Neepa T.
Heller, Eric J.
PHYSICAL REVIEW A, 2008, 77 (04):

← 1 2 3 4 5 →