Work

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

Year: 2016

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4948647

Authors: Robert Rüger, Erik van Lenthe, Thomas Heine, Lucas Visscher

Institutions: Scientific Computing & Modelling (Netherlands), Vrije Universiteit Amsterdam, Leipzig University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Seventh Framework Programme

Award: G4979883215