| 書目名稱 | Full-Potential Electronic Structure Method | | 副標(biāo)題 | Energy and Force Cal | | 編輯 | John M. Wills,Olle Eriksson,Mebarek Alouani | | 視頻video | http://file.papertrans.cn/350/349500/349500.mp4 | | 概述 | Summarizes the current state of the art in total energy and force calculations Gives detailed explanations on applying density functional theory to these problems Reference to researchers and graduate | | 叢書名稱 | Springer Series in Solid-State Sciences | | 圖書封面 |  | | 描述 | 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, in | | 出版日期 | Book 2010 | | 關(guān)鍵詞 | Chemical bonding; Density functional theory; Electron correlations; Electronic structure theory; Optical | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-642-15144-6 | | isbn_softcover | 978-3-642-26624-9 | | isbn_ebook | 978-3-642-15144-6Series ISSN 0171-1873 Series E-ISSN 2197-4179 | | issn_series | 0171-1873 | | copyright | Springer-Verlag Berlin Heidelberg 2010 |
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