绝热过程
密度泛函理论
含时密度泛函理论
混合功能
统计物理学
航程(航空)
绝热定理
相关性
物理
计算机科学
数学
应用数学
量子力学
材料科学
复合材料
几何学
作者
Lionel Lacombe,Neepa T. Maitra
标识
DOI:10.1038/s41524-023-01061-0
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.
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