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
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
收藏
页数:15
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