A Birds-Eye View of Density-Functional Theory
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedade Brasileira de Física
2006
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| _version_ | 1866814298046595072 |
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| author | Klaus Capelle |
| author_facet | Klaus Capelle |
| contents | A Birds-Eye View of Density-Functional Theory Klaus Capelle Física, Astronomía y Matemáticas Many Local Density Electronic body theory This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute ofthe University of Sao Paulo at Sao Carlos, Brazil, and at the VIIIth Summer School on Electronic Structureof the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a languageaccessible for students entering the field or researchers from other fields. It is not meant to be a scholarly reviewof DFT, but rather an informal guide to its conceptual basis and some recent developments and advances.The Hohenberg-Kohn theorem and the Kohn-Sham equations are discussed in some detail. Approximate densityfunctionals, selected aspects of applications of DFT, and a variety of extensions of standard DFT are alsodiscussed, albeit in less detail. Throughout it is attempted to provide a balanced treatment of aspects that arerelevant for chemistry and aspects relevant for physics, but with a strong bias towards conceptual foundations.The paper is intended to be read before (or in parallel with) one of the many excellent more technical reviewsavailable in the literature. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436635 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4A Vol.36 |
| format | Artículo científico |
| id | redalyc_46436635 |
| language | en |
| publishDate | 2006 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | A Birds-Eye View of Density-Functional Theory Klaus Capelle Física, Astronomía y Matemáticas Many Local Density Electronic body theory A Birds-Eye View of Density-Functional Theory Klaus Capelle Física, Astronomía y Matemáticas Many Local Density Electronic body theory This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute ofthe University of Sao Paulo at Sao Carlos, Brazil, and at the VIIIth Summer School on Electronic Structureof the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a languageaccessible for students entering the field or researchers from other fields. It is not meant to be a scholarly reviewof DFT, but rather an informal guide to its conceptual basis and some recent developments and advances.The Hohenberg-Kohn theorem and the Kohn-Sham equations are discussed in some detail. Approximate densityfunctionals, selected aspects of applications of DFT, and a variety of extensions of standard DFT are alsodiscussed, albeit in less detail. Throughout it is attempted to provide a balanced treatment of aspects that arerelevant for chemistry and aspects relevant for physics, but with a strong bias towards conceptual foundations.The paper is intended to be read before (or in parallel with) one of the many excellent more technical reviewsavailable in the literature. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436635 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4A Vol.36 |
| title | A Birds-Eye View of Density-Functional Theory |
| topic | Física, Astronomía y Matemáticas Many Local Density Electronic body theory |
| url | https://www.redalyc.org/articulo.oa?id=46436635 |