Optical spectra of solids obtained by time-dependent density-functional theory with the jellium-with-gap model exchange-correlation kernel

TL;DR

This paper introduces a static exchange-correlation kernel within TD-DFT, based on the jellium-with-gap model, accurately predicting optical spectra of solids with low computational cost.

Contribution

It presents a novel static approximation to the exchange-correlation kernel that effectively captures excitonic effects in solids within TD-DFT.

Findings

Accurately reproduces experimental optical spectra of semiconductors and insulators.

Effectively models both strongly bound and weak excitons.

Achieves good agreement with experiments at low computational cost.

Abstract

Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole interactions and it is able to address both strongly bound excitons and weak excitonic effects. TD-DFT absorption spectra of several bulk materials (both semiconductor and insulators) are reproduced in very good agreement with the experiments and with a low computational cost.