Direct ab initio calculation of the dynamical matrix
Materials Science
2007-05-23 v1
Abstract
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivatives of the total energy. The pseudopotential technique in plane-wave basis set was used to calculate the total energy within the local density approximation (LDA). For the change of the electron density there is derived the self-consistent equation which is solved analytically with no use of iterations. In this paper the attention is paid only to non-metallic systems.
Cite
@article{arxiv.cond-mat/9906236,
title = {Direct ab initio calculation of the dynamical matrix},
author = {Marek Hytha and Antonin Simunek},
journal= {arXiv preprint arXiv:cond-mat/9906236},
year = {2007}
}
Comments
5 pages, no figures