English

Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation

Mesoscale and Nanoscale Physics 2019-12-18 v1 Materials Science Chemical Physics Computational Physics

Abstract

We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped oscillators. The requirements to computational resources needed to implement our approach do not differ from those of the standard real-time TDDFT in the adiabatic local density approximation (ALDA). Thus, our result offers an exciting opportunity to take into account temporal nonlocality and memory effects in calculations with TDDFT in quantum chemistry and solid state physics for unprecedentedly low costs.

Keywords

Cite

@article{arxiv.1908.10941,
  title  = {Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation},
  author = {Dmitry R. Gulevich and Yaroslav V. Zhumagulov and Alexei V. Vagov and Vasili Perebeinos},
  journal= {arXiv preprint arXiv:1908.10941},
  year   = {2019}
}

Comments

10 pages, 5 figures

R2 v1 2026-06-23T10:59:24.936Z