Chapter

Historical Account of the LCAO Method

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials

Published in print May 2012 | ISBN: 9780199575800
Published online September 2012 | e-ISBN: 9780191740992 | DOI: http://dx.doi.org/10.1093/acprof:oso/9780199575800.003.0002
Historical Account of the LCAO Method

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In this chapter a historical account of the development of the OLCAO method is given, starting from the early days of the band theory of solids. The starting point is the traditional LCAO method with continuous refinements and improvements obtained via the contributions of many colleagues and collaborators. The end result is the current OLCAO computational suite. Several key achievements of the OLCAO method are pointed out. The use of Gaussian orbitals in the basis set is emphasized and the prospect for the future assessed.

Keywords: Band Theory; LCAO method; OLCAO method; Gaussian orbitals; future trends

Chapter.  4003 words. 

Subjects: Condensed Matter Physics

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