Full-Potential Electronic Structure Method

Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory

von John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev

200 Seiten, Taschenbuch

Kurzbeschreibung des Verlags

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.

• Reihe: Springer Series in Solid-State Sciences
• Themen: Mathematik und Naturwissenschaften Physik Materialwissenschaft / Aggregatzustände Physik der kondensierten Materie (Flüssigkeits- und Festkörperphysik)
• ISBN: 9783642266249
• Sprache: Englisch
• Erscheinungsdatum: 27.01.2013
• Größe: 23.5 x 15.5 cm
• Verlag: Springer Berlin