Electronic Structure Methods in Materials Theory

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:
Electronic Structure Methods in Materials Theory

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This introductory chapter gives an overall view of the realm of density functional theory based electronic structure calculations and their impact on complex materials research. There are already many excellent methods and packages that use different strategies and which focus on different aspects of materials or specific properties. The unique role of the OLCAO method is emphasized.

Keywords: density functional theory; one-electron theories; computational methods; OLCAO method

Chapter.  2193 words. 

Subjects: Condensed Matter Physics

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