Non-adiabatic approximations in time-dependent density functional theory: progress and prospects
Year: 2023
Type: article
Abstract: 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.
Source: npj Computational Materials
Authors: Lionel Lacombe, Neepa T. Maitra
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,190
Awards: G1184329934, Memory effects in Electron DYNamics: a connector Approach, G434337789, ELECTRON-ION DYNAMICS WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY: TOWARDS PREDICTIVE SOLAR CELL MODELING, Molecules in Classical and Quantized Fields: Developing Time-dependent Density Functional and Exact Factorization Methods for Electrons, Ions, and Photons, G7247540741
OpenAlex ID: W4384206010