Planewaves, Pseudopotentials, and the LAPW Method

Planewaves, Pseudopotentials, and the LAPW Method pdf epub mobi txt 电子书 下载 2025

出版者:Springer
作者:David J. Singh
出品人:
页数:154
译者:
出版时间:2005-11-29
价格:USD 149.00
装帧:Hardcover
isbn号码:9780387287805
丛书系列:
图书标签:
  • 物理 
  • 计算物理 
  • 凝聚态物理 
  •  
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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.

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