On the exact treatment of time-dependent self-interaction correction

被引：22
|
作者：
Messud, J. [1 ,2 ]
Dinh, P. M. [1 ,2 ]
Reinhard, P. -G. [3 ]
Suraud, E. [1 ,2 ]
机构：
[1] Univ Toulouse, UPS, Lab Phys Theor IRSAMC, F-31062 Toulouse 04, France
[2] CNRS, LPT IRSAMC, F-31062 Toulouse, France
[3] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany
来源：
ANNALS OF PHYSICS | 2009年 / 324卷 / 04期
关键词：
Time-dependent density functional theory; Self-interaction correction; Irradiation; DENSITY-FUNCTIONAL THEORY; ELECTRON CORRELATION; EXCHANGE; APPROXIMATIONS; DYNAMICS; ACCURATE; STATES;
D O I：
10.1016/j.aop.2008.12.001
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather involved symmetry condition amongst the orbitals is dealt with using two separate sets of (occupied) single-particle wavefunctions, related by a unitary transformation. The double-set TDSIC scheme is well suited for numerical implementation. We present results for laser-excited dynamics in a I D model for a molecule and in fully fledged 3D calculations. (c) 2008 Elsevier Inc. All rights reserved.
引用
收藏
页码：955 / 976
页数：22
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