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Comparison of standard and damped response formulations of magnetic circular dichroism

Kjærgaard T.
•
Kristensen K.
•
Kauczor J.
altro
Thorvaldsen A. J.
2011
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
We apply damped response theory to the phenomenon of magnetic circular dichroism (MCD), and we investigate how the numerical instability associated with the simulation of the MCD spectrum from individually calculated A and B terms for close lying states can be remedied by the use of damped response theory. We also present a method for calculating the Faraday A term, formulated as a double residue of the quadratic response function.
DOI
10.1063/1.3607991
WOS
WOS:000292776000015
Archivio
http://hdl.handle.net/11368/2369380
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-79960522033
http://link.aip.org/link/doi/10.1063/1.3607991
Diritti
metadata only access
Soggetti
  • Magneto-optical and e...

  • Density-functional th...

  • Optical activity and ...

  • response theory

  • complex polarization ...

Web of Science© citazioni
16
Data di acquisizione
Mar 25, 2024
Visualizzazioni
3
Data di acquisizione
Apr 19, 2024
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