Charge transfer in time-dependent density-functional theory via spin-symmetry breaking

被引：31

作者：

Fuks, Johanna I. ^{[1
,2
,3
]}

Rubio, Angel ^{[1
,2
,3
,4
]}

Maitra, Neepa T. ^{[5
,6
]}

机构：

[1] Univ Basque Country, Nanobio Spect Grp, CFM CSIC UPV EHU MPC, E-20018 San Sebastian, Spain

[2] Univ Basque Country, ETSF Sci Dev Ctr, Dept Fis Mat, CFM CSIC UPV EHU MPC, E-20018 San Sebastian, Spain

[3] DIPC, E-20018 San Sebastian, Spain

[4] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[5] CUNY Hunter Coll, Dept Phys & Astron, New York, NY 10065 USA

[6] CUNY, New York, NY 10065 USA

来源：

PHYSICAL REVIEW A | 2011年 / 83卷 / 04期

基金：

美国国家科学基金会;

关键词：

TRANSFER EXCITATIONS; STATES; ERROR; ATOMS;

D O I：

10.1103/PhysRevA.83.042501

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Long-range charge-transfer excitations pose a major challenge for time-dependent density-functional approximations. We show that spin-symmetry breaking offers a simple solution for molecules composed of open-shell fragments, yielding accurate excitations at large separations when the acceptor effectively contains one active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed on one-dimensional models and on the real LiH molecule within the pseudopotential approximation to demonstrate our results.

引用

页数：5

共 28 条

[1]

[Anonymous], 2000, Strong Coulomb Correlation in Electronic Structure: Beyond the Local Density Approximation

[2] Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions [J].