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- W2428781330 startingPage "3278" @default.
- W2428781330 abstract "Standard formulations of magnetic response properties, such as circular dichroism spectra, are plagued by gauge dependencies, which can lead to unphysical results. In this work, we present a general gauge-invariant and numerically efficient approach for the calculation of circular dichroism spectra from the current density. First we show that in this formulation the optical rotation tensor, the response function from which circular dichroism spectra can be obtained, is independent of the origin of the coordinate system. We then demonstrate that its trace is independent of the gauge origin of the vector potential. We also show how gauge invariance can be retained in practical calculations with finite basis sets. As an example, we explain how our method can be applied to time-dependent current-density-functional theory. Finally, we report gauge-invariant circular dichroism spectra obtained using the adiabatic local-density approximation. The circular dichroism spectra we thus obtain are in good agreement with experiment." @default.
- W2428781330 created "2016-06-24" @default.
- W2428781330 creator A5033312969 @default.
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- W2428781330 date "2016-06-27" @default.
- W2428781330 modified "2023-09-26" @default.
- W2428781330 title "Gauge-Invariant Formulation of Circular Dichroism" @default.
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- W2428781330 doi "https://doi.org/10.1021/acs.jctc.6b00068" @default.
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- W2428781330 hasPublicationYear "2016" @default.
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