Relaxation of crystals with the quasi-Newton method
Journal Article
·
· Journal of Computational Physics
- Univ. of California, Berkeley, CA (United States)
A quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure. The symmetry of the crystal structure is preserved during the relaxation. From the inverse of the Hessian matrix, elastic properties, and some optical phonon frequencies at the Brillouin zone center can be estimated. The efficiency of the method is demonstrated for silicon test systems. 26 refs., 2 figs.
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 478413
- Journal Information:
- Journal of Computational Physics, Journal Name: Journal of Computational Physics Journal Issue: 1 Vol. 131; ISSN 0021-9991; ISSN JCTPAH
- Country of Publication:
- United States
- Language:
- English
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