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Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework


Hutter, J (2003). Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework. Journal of Chemical Physics, 118(9):3928.

Abstract

An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

Abstract

An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2003
Deposited On:27 Mar 2009 08:06
Last Modified:19 Feb 2018 21:09
Publisher:American Institute of Physics
ISSN:0021-9606
Additional Information:Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 118, 3928 (2003)and may be found at http://link.aip.org/link/?JCPSA6/118/3928/1
OA Status:Green
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1063/1.1540109

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