Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation

M. Seth, T. Ziegler, A. Banerjee, J. Autschbach, S. Dr. van Gisbergen, E.J. Baerends

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Abstract

The A term of magnetic circular dishroism based on time-dependent density functional theory (TD-DFT) was discussed. The TD-DFT approach was a simple one and two potentially important contributions which include those required to ensure gauge dependence and those dependent on the derivative of the integrals over the time-dependent functional, were neglected. It was found that the A/D ratios and the relative magnitude of A term was found to be good, leading to simulate spectra that were similar in appearance to those derived from measurements. It was also observed that the A terms were found to be too small whenever comparison with experiment was possible.
Original languageEnglish
Pages (from-to)10942-54
JournalJournal of Chemical Physics
Volume120
Issue number23
DOIs
Publication statusPublished - 2004

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