Density Functional Theory
Springer International Publishing (Verlag)
978-3-031-22342-6 (ISBN)
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Chapter 1. Review of approximations for the exchange-correlation energy in density-functional theory.- Chapter 2. On connecting density functional approximations to theory.- Chapter 3. Universal functionals in density functional theory.- Chapter 4. The strong-interaction limit of density functional theory.- Chapter 5. Moreau–Yosida regularization in DFT.- Chapter 6. Thermodynamic limits of electronic systems.- Chapter 7. Numerical methods for Kohn–Sham models: discretization, algorithms, and error analysis.- Chapter 8. Recent progress in evaluating the Kohn–Sham map.- Chapter 9. Augmented plane wave methods for full-potential calculations.- Chapter 10. Finite Element Methods for Density Functional Theory.- Chapter 11. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.- Chapter 12. Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids.- Glossary.- Notation.
Erscheinungsdatum | 20.07.2024 |
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Reihe/Serie | Mathematics and Molecular Modeling |
Zusatzinfo | XIX, 580 p. 57 illus., 52 illus. in color. |
Verlagsort | Cham |
Sprache | englisch |
Maße | 155 x 235 mm |
Themenwelt | Mathematik / Informatik ► Mathematik |
Schlagworte | Computational Quantum Mechanics • density functional theory • Fast Methods • Finite Element Methods • thermodynamics • Wawelets |
ISBN-10 | 3-031-22342-X / 303122342X |
ISBN-13 | 978-3-031-22342-6 / 9783031223426 |
Zustand | Neuware |
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