Full-Potential Electronic Structure Method - Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Hardcover, 2010)

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.

General

Imprint:	Springer-Verlag
Country of origin:	Germany
Series:	Springer Series in Solid-State Sciences, 167
Release date:	December 2010
First published:	2010
Authors:	John M. Wills • Mebarek Alouani • Per Andersson • Anna Delin • Olle Eriksson • Oleksiy Grechnyev
Dimensions:	235 x 155 x 18mm (L x W x T)
Format:	Hardcover - Cloth over boards
Pages:	200
Edition:	2010
ISBN-13:	978-3-642-15143-9
Categories:	Books > Science & Mathematics > Mathematics > Applied mathematics > General Books > Science & Mathematics > Physics > States of matter > General
LSN:	3-642-15143-4
Barcode:	9783642151439

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