Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT

被引：24

作者：

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

Lacombe, Lionel ^{[3
,4
]}

Nielsen, Soren E. B. ^{[5
,6
]}

Maitra, Neepa T. ^{[3
,4
]}

机构：

[1] Univ Buenos Aires, Dept Fis, FCEN, Ciudad Univ,Pab 1,C1428EHA, Buenos Aires, DF, Argentina

[2] Univ Buenos Aires, IFIBA, FCEN, Ciudad Univ,Pab 1,C1428EHA, Buenos Aires, DF, Argentina

[3] CUNY Hunter Coll, Dept Phys & Astron, 695 Pk Ave, New York, NY 10065 USA

[4] CUNY, Grad Ctr, 695 Pk Ave, New York, NY 10065 USA

[5] Max Planck Inst Struct & Dynam Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany

[6] Ctr Free Electron Laser Sci, Luruper Chaussee 149, D-22761 Hamburg, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 41期

基金：

欧洲研究理事会; 美国国家科学基金会;

关键词：

ELECTRON DYNAMICS; COHERENT CONTROL; DENSITY; POTENTIALS;

D O I：

10.1039/c8cp03957g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange-correlation hole and the difference between the one-body density matrix of the interacting and Kohn-Sham systems, which must be approximated in terms of quantities accessible from the Kohn-Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.

引用

页码：26145 / 26160

页数：16

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