Full-potential linear-muffin-tin-orbital method for calculating total energies and forces.

Savrasov S.Yu., Savrasov D.Yu.

The authors 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.

Physical Review B, 46 12181-95, 1992.

Max-Planck Institut für Festkörperforschung;
Postfach 80 06 65   D-70506 Stuttgart