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TDDFT

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 tddft tutorial 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.

compulsory:

  • iscf Integer for Self-Consistent-Field cycles

basic:

useful:

  • ixc Index of eXchange-Correlation functional
  • td_maxene Time-Dependent dft: MAXimal kohn-sham ENErgy difference
  • td_mexcit Time-Dependent dft: Maximal number of EXCITations
  • %xclevel eXchange Correlation functional LEVEL

Selected Input Files

paral:

v1:

v2:

v3:

v5:

Tutorials

  • The tutorial on 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.