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Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals

Wai-Yim Ching and Paul Rulis

Abstract

The aim of this book is to broadly introduce a robust method for electronic structure calculation that is particularly well suited for application to large complex systems. This method, called the orthogonalized linear combination of atomic orbitals (OLCAO) method, is an all-electron density functional theory (DFT) based method that uses local atomic orbitals in the basis expansion. The book endeavors to illustrate its utility by presenting a large number of examples of how it has been applied to many complex systems and different types of materials. These results are based on the authors’ wor ... More

Keywords: Electronic Structure Theory, OLCAO method, Density Functional Theory, physical properties, complex crystals, non-crystalline materials, biomolecular systems, micro-structures and defects

Bibliographic Information

Print publication date: 2012 Print ISBN-13: 9780199575800
Published to Oxford Scholarship Online: September 2012 DOI:10.1093/acprof:oso/9780199575800.001.0001

Authors

Affiliations are at time of print publication.

Wai-Yim Ching, author
Department of Physics, University of Missouri, Kansas City

Paul Rulis, author
Department of Physics, University of Missouri, Kansas City