David J. Singh,Lars Nordstrom's Planewaves, Pseudopotentials, and the LAPW Method PDF

By David J. Singh,Lars Nordstrom

the 1st version of this publication, released in 1994, supplied an exposition of the LAPW procedure and its dating with different digital constitution methods, particularly Car-Parrinello established planewave tools. on account that booklet of that ebook, the LAPW approach has been remodeled from a really good approach used as a rule by means of researchers working their very own selfmade models, to a well-liked, favourite process, the place so much clients run ordinary codes to enquire ma­ terials of curiosity to them. this can be a thrilling improvement since it opens the door to common use of first ideas calculations in different components of condensed subject physics and fabrics technology. The optimistic influence of this on clinical development is already changing into transparent. additionally because of this development, the nice majority of researchers utilizing the LAPW approach aren't any longer at once in­ volved within the improvement of LAPW codes. still, it continues to be very important to appreciate how the LAPW technique works, what its barriers are, and the way its parameters be certain the quahty and potency of calculations. The scientist with an knowing of the way the tactic works has a transparent virtue. This version is an up-to-date and elevated therapy of the LAPW technique, together with descriptions of key advancements within the LAPW strategy due to the fact 1994, similar to p half neighborhood orbitals, the APW-i-LO strategy, LDA+U calculations and non-collinear magnetism, in addition to a lot of the fabric from the 1st edition.

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Planewaves, Pseudopotentials, and the LAPW Method by David J. Singh,Lars Nordstrom


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