Density matrix calculation of optical constants from optical to x-ray frequencies
Materials Science
2015-05-13 v1
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.
Keywords
Cite
@article{arxiv.0810.3271,
title = {Density matrix calculation of optical constants from optical to x-ray frequencies},
author = {M. P. Prange and J. J. Rehr and G. Rivas and J. J. Kas and John W. Lawson},
journal= {arXiv preprint arXiv:0810.3271},
year = {2015}
}