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

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

D. R. Gulevich, Ya. V. Zhumagulov, A. Vagov, and V. Perebeinos

Phys. Rev. B 100, 241109(R) – Published 13 December 2019

Abstract

We propose a computationally efficient approach to account for the nonadiabatic effects in time-dependent density functional theory (TDDFT) 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. 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.

Received 30 August 2019

DOI:https://doi.org/10.1103/PhysRevB.100.241109

Physics Subject Headings (PhySH)

Electronic structure

Density functional theory Time-dependent DFT

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

D. R. Gulevich and Ya. V. Zhumagulov

ITMO University, St. Petersburg 197101, Russia

A. Vagov

Theoretische Physik III, Universität Bayreuth, 95440 Bayreuth, Germany and ITMO University, St. Petersburg 197101, Russia

V. Perebeinos

Department of Electrical Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA and ITMO University, St. Petersburg 197101, Russia

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Issue

Vol. 100, Iss. 24 — 15 December 2019

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