Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

被引：16

作者：

Lacombe, Lionel ^{[1
]}

Maitra, Neepa T. ^{[2
]}

机构：

[1] Ecole Polytech, Inst Polytech Paris, Lab Solides Irradies, F-91128 Palaiseau, France

[2] Rutgers State Univ, Dept Phys, Newark, NJ 07102 USA

来源：

NPJ COMPUTATIONAL MATERIALS | 2023年 / 9卷 / 01期

基金：

美国国家科学基金会;

关键词：

EXCHANGE-CORRELATION KERNEL; CHARGE-TRANSFER EXCITATIONS; ELECTRON DYNAMICS; COHERENT CONTROL; LINEAR-RESPONSE; EXCITED-STATES; SUM-RULE; ENERGIES; FORMALISM; POTENTIALS;

D O I：

10.1038/s41524-023-01061-0

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：

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calculations is limited by the available approximations for the exchange-correlation functional. In particular, it is known that the exact exchange-correlation functional has memory-dependence, but in practise adiabatic approximations are used which ignore this. Here we review the development of non-adiabatic functional approximations, their impact on calculations, and challenges in developing practical and accurate memory-dependent functionals for general purposes.

引用

页数：15

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