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

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.

Identiferoai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:21501
Date19 June 2018
CreatorsRĂ¼ger, Robert, van Lenthe, Erik, Heine, Thomas, Visscher, Lucas
PublisherAIP Publishing
Source SetsHochschulschriftenserver (HSSS) der SLUB Dresden
LanguageEnglish
Detected LanguageEnglish
Typeinfo:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text
Rightsinfo:eu-repo/semantics/openAccess
Relation0021-9606, 184103

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