Full-Potential LMTO: Total Energy and Force Calculations

Details Full-Potential LMTO: Total Energy and Force Calculations Full-Potential LMTO: Total Energy and Force Calculations

1999-12-10

arxiv.org/abs/cond-mat/9912173v1

Physics

Condensed Matter

Materials Science

25 pages, 2 figures, Workshop on the TB-LMTO method, Monastery of Mont St. Odile, October 4-5, 1998

Scientific paper

The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation. This method allows the calculation of total energies and forces with arbitrary accuracy while sacrificing much of the efficiency and physical content of approximate methods such as the LMTO-ASA method.

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