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An Introduction to the Third‐Generation LMTO Method
Author(s) -
Tank R.W.,
Arcangeli C.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<89::aid-pssb89>3.0.co;2-c
Subject(s) - formalism (music) , physics , theoretical physics , statistical physics , visual arts , art , musical
The LMTO method for ab inito 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 Schrödinger's equation. In addition we discuss the topics of downfolding and evaluation of the total energy within LMTO.