| Titre : |
Density Functional Theory : Modeling, Mathematical Analysis, Computational Methods, and Applications |
| Type de document : |
texte imprimé |
| Auteurs : |
Eric Cancès, Auteur ; Gero Friesecke, Auteur |
| Editeur : |
Berlin : Springer-Verlag |
| Année de publication : |
2023 |
| ISBN/ISSN/EAN : |
978-3-031-22342-6 |
| Langues : |
Anglais (eng) |
| Catégories : |
(31.20) Methodes semi-empiriques et ab-initio
|
| Mots-clés : |
Density functional theory |
| Index. décimale : |
31.20 |
| Résumé : |
1 Review of Approximations for the Exchange-Correlation Energy in Density-Functional Theory. - 2 On Connecting Density Functional Approximations to Theory. - 3 Universal Functionals in Density Functional Theory. - 4 The Strong-Interaction Limit of Density Functional Theory. - 5 Moreau–Yosida Regularization in DFT. - 6 Thermodynamic Limits of Electronic Systems. - 7 Numerical Methods for Kohn–Sham Models: Discretization,Algorithms,and Error Analysis. - 8 Recent Progress in Evaluating the Kohn–Sham Map. - 9 Augmented Plane Wave Methods for Full-Potential Calculations. - 10 Finite Element Methods for Density Functional Theory. - 11 Flexibilities of Wavelets as a Computational Basis Set for Large-Scale Electronic Structure Calculations. - 12 Accurate Approximations of Density Functional Theory for Large Systems with Applications to Defects in Crystalline Solids |
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