Direct ab initio calculation of the dynamical matrix
| dc.creator | Hytha, Marek | |
| dc.creator | Simunek, Antonin | |
| dc.date | 1999-06-16 | |
| dc.date.accessioned | 2026-07-07T03:13:42Z | |
| dc.date.available | 2026-07-07T03:13:42Z | |
| dc.description | 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. | |
| dc.description | 5 pages, no figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/9906236 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/9906236 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/29402 | |
| dc.subject | Materials Science | |
| dc.title | Direct ab initio calculation of the dynamical matrix | |
| dc.type | text |