Planewaves, Pseudopotentials, and the LAPW Method

With its extreme accuracy and reasonable computational efficiency, the linearized augmented plane wave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged. The second edition of Planewaves, Pseudopotentials and the LAPW Method presents an updated, thorough and self-contained exposition of the first principles methods for calculating properties of solids, in particular the "LAPW" method and will make connections between this method and planewave pseudopotential approaches. Theory is discussed, but the emphasis is on how practical implementation proceeds. In addition, the author suggests future directions for adapting the LAPW method to simulations of complex materials requiring large unit cells. He does this by elucidating the connections between the LAPW method and planewave pseudopotential approaches and by showing how Car-Parrinello type algorithms can be adapted to the LAPW method. The new edition contains new sections on developments over the last 10 years, including for example the LDA+U method, non-collinear magnetism and the APW+LO method.

ISBN 0387287809   Pages 154 ISBN13 9780387287805 (What's this?)   Volumes 1 Publisher Springer-Verlag New York Inc.   Weight (grammes) 396 Imprint Springer-Verlag New York Inc.   Published in New York, NY Format Hardback   Height (mm) 234 Publication date 17 Feb 2006   Width (mm) 156 Library of Congress 2005934277   Spine width (mm) 11 DEWEY 546.3   Academic level Professional / Scholarly DEWEY edition DC22

1		Introduction		1
2		Density functional theory and methods		5
3		Planewave pseudopotential methods		23
4		Introduction to the LAPW method		43
5		Nitty-gritties		53
6		Car-Parrinello and the LAPW method		107

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