Full-Potential Electronic Structure Method

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

By: John M. Wills, Mebarek Alouani, Per Andersson

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Hardcover | 2 December 2010

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Hardcover
212 Pages

Dimensions(cm)
23.5 x 15.88 x 1.91

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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.

Industry Reviews

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"The book describes the electron structure theory and its applications within the implementation by using the computer code for relativistic spin-polarized tests (RSPt). ... the book presents a very interesting attempt to create a powerful electronic database of physical properties ... . may be useful to students, post-graduate students, their teachers and researchers working in modern chemistry, physics and material sciences." (I. A. Parinov, Zentralblatt MATH, Vol. 1217, 2011)

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