Umfang:
Online-Ressource
,
graph. Darst.
Ausgabe:
2. ed.
Ausgabe:
Online-Ausg. 2006 Springer eBook Collection. Chemistry and Materials Science Electronic reproduction; Available via World Wide Web
ISBN:
9780387296845
Inhalt:
"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."
Anmerkung:
Includes bibliographical references (p. [123]-131) and index
,
Electronic reproduction; Available via World Wide Web
Weitere Ausg.:
ISBN 9780387287805
Weitere Ausg.:
Druckausg. Singh, David J. Planewaves, pseudopotentials, and the LAPW Method New York, NY : Springer, 2006 ISBN 0387287809
Weitere Ausg.:
ISBN 9780387287805
Sprache:
Englisch
Fachgebiete:
Physik
Schlagwort(e):
LAPW-Methode
;
Dichtefunktionalformalismus
DOI:
10.1007/978-0-387-29684-5
URL:
Volltext
(lizenzpflichtig)
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