Full-Potential Electronic Structure Method : Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Springer Series in Solid-state Sciences) / Wills, John M./ Alouani, Mebarek/ Andersson, Per

Full-Potential Electronic Structure Method : Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Springer Series in Solid-state Sciences) （2010）

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Full-Potential Electronic Structure Method : Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Springer Series in Solid-state Sciences) （2010）

Wills, John M./ Alouani, Mebarek/ Andersson, Per

ウェブストア価格 ¥22,764（本体¥20,695）
Springer-Verlag Berlin and Heidelberg GmbH & Co. K（2013/01発売）
外貨定価 US$ 109.99
ポイント 206pt

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製本 Paperback:紙装版/ペーパーバック版／ページ数 200 p.
言語 ENG
商品コード 9783642266249
DDC分類 530.41

Full Description

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.

Formalisms.- Introductory Information.- Density Functional Theory and the Kohn-Sham Equation.- Consequences of Infinite Crystals and Symmetries.- to Electronic Structure Theory.- Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation.- The Full-Potential Electronic Structure Problem and RSPt.- Dynamical Mean Field Theory.- Implementation.- Obtaining RSPt from the Web.- Applications.- Total Energy and Forces: Some Numerical Examples.- Chemical Bonding of Solids.- Magnetism.- Excitated State Properties.- A Database of Electronic Structures.- Future Developments and Outlook.