Direct ab initio calculation of the dynamical matrix

Details Direct ab initio calculation of the dynamical matrix Direct ab initio calculation of the dynamical matrix

1999-06-16

arxiv.org/abs/cond-mat/9906236v1

Physics

Condensed Matter

Materials Science

5 pages, no figures

Scientific paper

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.

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