Calculating excited state properties using Kohn-Sham density functional theory

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Calculating excited state properties using Kohn-Sham density functional theory

The accuracy of excited states calculated with Kohn-Sham density functional theory using the maximum overlap method has been assessed for the calculation of adiabatic excitation energies, excited state structures, and excited state harmonic and anharmonic vibrational frequencies for open-shell singl...

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Bibliographic Details
Main Authors:	Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.
Format:	Article
Published:	American Institute of Physics 2013
Subjects:	density functional theory
Online Access:	https://eprints.nottingham.ac.uk/29965/

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