An introduction to the third-generation LMTO method.

Tank R.W., Arcangeli C.

Max-Planck-Institut für Festkörperforschung, D-70569 Stuttgart, Germany

The LMTO method for ab initio electronic structure calculations has been used for many years. During this time it has been evolving and has now reached what is termed its third generation. In this paper we give an introduction to this latest formalism showing how the LMTO basis set is constructed and used to solve Schrodinger's equation. In addition we discuss the topics of down-folding and evaluation of the total energy within LMTO. 

Physica Status Solidi B, 217 89-130, 2000.

A reprint of this paper can be obtained here .

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