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Full-Potential LMTO: Total Energy and Force Calculations

John M Wills·Olle Eriksson·Mebarek Alouani·David L. Price
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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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John M Wills, Olle Eriksson, Mebarek Alouani, David L. Price. 1999-12-10. Full-Potential LMTO: Total Energy and Force Calculations. https://arxiv.org/abs/cond-mat/9912173

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