On the Friedel sum rule in ab initio calculations of optical properties

Abstract

We investigate the influence of technical parameters in dynamic electrical conductivity calculations by the Kubo-Greenwood formula on the value of the so-called sum rule. We propose a possible explanation of the slight overestimation of the sum rule in most of our results.

arXiv commentAdditional commentary to the paper D.V. Knyazev, P.R. Levashov, Comput. Mater. Sci. 79, 817-829 (2013), http://arxiv.org/abs/1310.4013