Comparison of standard and damped response formulations of magnetic circular dichroism

Thomas Kjærgaard; Kasper Kristensen; Joanna Kauczor; Poul Jørgensen; Sonia Coriani; Andreas J. Thorvaldsen

doi:10.1063/1.3607991

Comparison of standard and damped response formulations of magnetic circular dichroism

Thomas Kjærgaard, Kasper Kristensen, Joanna Kauczor, Poul Jørgensen, Sonia Coriani, Andreas J. Thorvaldsen

Research output: Contribution to journal › Journal article › Research › peer-review

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.

Original language	English
Article number	024112
Journal	Journal of Chemical Physics
Volume	135
Issue number	2
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.3607991
Publication status	Published - 2011
Externally published	Yes

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title = "Comparison of standard and damped response formulations of magnetic circular dichroism",

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. ",

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T1 - Comparison of standard and damped response formulations of magnetic circular dichroism

AU - Kjærgaard, Thomas

AU - Kristensen, Kasper

AU - Kauczor, Joanna

AU - Jørgensen, Poul

AU - Coriani, Sonia

AU - Thorvaldsen, Andreas J.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

U2 - 10.1063/1.3607991

DO - 10.1063/1.3607991

M3 - Journal article

VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

M1 - 024112

ER -

Comparison of standard and damped response formulations of magnetic circular dichroism

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