This page gives hints on how to perform time-dependent density-functional theory calculations of neutral excitation energies with the ABINIT package.
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.
Related Input Variables¶
- iscf Integer for Self-Consistent-Field cycles
- boxcenter BOX CENTER
- 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¶
- 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.