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arXiv · 0810.3271

Density matrix calculation of optical constants from optical to x-ray frequencies

M. P. Prange·J. J. Rehr·G. Rivas·J. J. Kas·John W. Lawson
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Abstract

We present a theory of linear optical constants based on a single-particle density matrix and implemented in an extension of the real-space multiple scattering code FEFF. This approach avoids the need to compute wave-functions explicitly, and yields efficient calculations for frequencies ranging from the IR to hard x-rays, and applicable to arbitrary aperiodic systems. Our approach is illustrated with calculations of optical properties and applications for several materials.

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M. P. Prange, J. J. Rehr, G. Rivas, J. J. Kas, John W. Lawson. 2008-10-17. Density matrix calculation of optical constants from optical to x-ray frequencies. https://doi.org/10.1103/physrevb.80.155110

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