Full-potential linear-muffin-tin-orbital method for calculating total energies and forces
| Autor: | S. Yu. Savrasov, D.Yu. Savrasov |
|---|---|
| Rok vydání: | 1992 |
| Předmět: |
Physics
Condensed matter physics business.industry Phonon Ab initio chemistry.chemical_element Spherical harmonics Electronic structure Computational physics Condensed Matter::Materials Science symbols.namesake Semiconductor chemistry Transition metal symbols Tin business Hamiltonian (quantum mechanics) |
| Zdroj: | Physical review. B, Condensed matter. 46(19) |
| ISSN: | 0163-1829 |
| Popis: | We present an efficient scheme for including full-potential terms in the linear-muffin-tin-orbital method. It is based on direct evaluation of the integrals in the interstitial region by partitioning crystalline space into atomic-cell envelopes and using one-center spherical harmonics expansions. This leads to a fast and accurate method for ab initio total-energy frozen-phonon calculations. The formulation for atomic forces is also given in this framework. Test results for phonon frequencies in a semiconductor, a transition metal, and a simple metal obtained from both the total-energy and force calculations are presented and found to be in good agreement with experiments. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|