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

TL;DR

This paper introduces a computationally efficient nonadiabatic TDDFT method using a damped oscillator model for the exchange correlation kernel, enabling more accurate simulations with minimal additional computational cost.

Contribution

It presents a novel approach to incorporate nonadiabatic effects into TDDFT without increasing computational resources compared to standard ALDA methods.

Findings

Efficient implementation of nonadiabatic TDDFT with low computational cost

Ability to include temporal nonlocality and memory effects in simulations

Potential applications in quantum chemistry and solid state 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.