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Table of contents (6 chapters)
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Front Matter
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Back Matter
About this book
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. Planewaves, Pseudopotentials and the LAPW Method presents a thorough and self-contained exposition of the LAPW method, making this powerful technique more accessible to researchers and students who have some familiarity with local density approximation calculations. 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.
Planewaves, Pseudopotentials and the LAPW Method is a valuable resource for researchers already involved in electronic structure calculations, as well as for newcomers seeking quick mastery of the LAPW technique.
Authors and Affiliations
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Naval Research Laboratory, USA
David J. Singh
Bibliographic Information
Book Title: Planewaves, Pseudopotentials and the LAPW Method
Authors: David J. Singh
DOI: https://doi.org/10.1007/978-1-4757-2312-0
Publisher: Springer New York, NY
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eBook Packages: Springer Book Archive
Copyright Information: Springer Science+Business Media New York 1994
eBook ISBN: 978-1-4757-2312-0Published: 29 June 2013
Edition Number: 1
Number of Pages: XI, 115
Topics: Characterization and Evaluation of Materials, Optical and Electronic Materials, Metallic Materials