Tight-binding approximations to time-dependent density functional theory: A fast approach for the calculation of electronically excited states

R. Ruger, E. van Lenthe, T. Heine, L. Visscher

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.
Original languageEnglish
Article number184103
Pages (from-to)1-12
Number of pages12
JournalJournal of Chemical Physics
Volume144
Issue number18
DOIs
Publication statusPublished - Apr 2016

Fingerprint

Dive into the research topics of 'Tight-binding approximations to time-dependent density functional theory: A fast approach for the calculation of electronically excited states'. Together they form a unique fingerprint.

Cite this