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

页码：955 / 976

页数：22

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