Planewaves, Pseudopotentials, and the Lapw Method

ISBN-13: 9781441939548 / Angielski / Miękka / 2010 / 134 str.

David J. Singh; Lars Nordstrom

Opis

The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized method used mostly by researchers running their own home made versions, to a popular, widely used method, where most users run standard codes to investigate ma terials of interest to them. This is an exciting development because it opens the door to widespread use of first principles calculations in diverse areas of condensed matter physics and materials science. The positive impact of this on scientific progress is already becoming clear. Also as a result of this trend, the great majority of researchers using the LAPW method are no longer directly in volved in the development of LAPW codes. Nonetheless, it remains important to understand how the LAPW method works, what its limitations are, and how its parameters determine the quahty and efficiency of calculations. The scientist with an understanding of how the method works has a clear advantage. This edition is an updated and expanded treatment of the LAPW method, including descriptions of key developments in the LAPW method since 1994, such as p 1/2 local orbitals, the APW-i-LO method, LDA+U calculations and non-collinear magnetism, as well as much of the material from the first edition."

Spis treści

Density Functional Theory and Methods.- Planewave Pseudopotential Methods.- to the LAPW Method.- Nitty-Gritties.- Car-Parrinello and the LAPW Method.

Blurb

Planewaves, Pseudopotentials, and the LAPW Method, 2^nd Edition, provides a comprehensive description of the LAPW (Linearized Augmented Plane Wave) method and its relationships with other first principles approaches for materials. The book is essential reading for practitioners of the method and for developers of electronic structure methods.

This book is an updated and revised version of the previous volume. New material has been added on topics including the APW+LO method, LDA+U method, non-collinear magnetism and spin-orbit treatments.

David J. Singh, is presently a distinguished research staff member and group leader for theory in the Condensed Matter Sciences Division of Oak Ridge National Laboratory. Lars Nordström is an associate professor in condensed matter theory in the Physics Department of Uppsala University, Sweden.