abinit/doc/topics/_TDDFT.md

description	authors
How to perform time-dependent density-functional theory calculations of neutral excitation energies	FJ

This page gives hints on how to perform time-dependent density-functional theory calculations of neutral excitation energies with the ABINIT package.

Introduction

For finite systems (atoms and molecules), excited states can be computed within TDDFT (Casida approach - only norm-conserving pseudopotentials). See the explanations given in the tutorial:tddft tutorial of tutorial. The iscf input variable must be set to -1.

In the non-spin-polarized case, spin-singlet as well as spin-triplet excitations are computed. Spin-polarized case is also available.

Related Input Variables

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Selected Input Files

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Tutorials

• tutorial:tddft deals with the computation of the excitation spectrum of finite systems, thanks to the Time-Dependent Density Functional Theory approach, in the Cassida formalism.