title: Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states.
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.
authors.affiliation: Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Robert
authors.initials: R
authors.lastname: Rüger
authors.affiliation: Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Erik
authors.initials: E
authors.lastname: van Lenthe
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
authors.affiliation: Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Lucas
authors.initials: L
authors.lastname: Visscher