Density Functional Theory Modeling, Mathematical Analysis, Computational Methods, and Applications /
Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science. Quantum mechanics describes a syste...
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| Institution som forfatter: | |
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| Andre forfattere: | , |
| Format: | Electronisk eBog |
| Sprog: | engelsk |
| Udgivet: |
Cham :
Springer International Publishing : Imprint: Springer,
2023.
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| Udgivelse: | 1st ed. 2023. |
| Serier: | Mathematics and Molecular Modeling,
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| Fag: | |
| Online adgang: | https://doi.org/10.1007/978-3-031-22340-2 |
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Indholdsfortegnelse:
- 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.