Full-Potential LMTO: Total Energy and Force Calculations

1999/12/10 by John M Wills, J. M. Wills, Wills, John M +7 · 2 citations
Engineering · Physics and Astronomy · #Advanced MEMS and NEMS Technologies #Geophysics and Sensor Technology #Particle accelerators and beam dynamics #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.cond-mat/9912173

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

arxiv created 1999/12/10 · arxiv updated 2009/11/30

Abstract

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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