Density Functional Theory -

Density Functional Theory

Modeling, Mathematical Analysis, Computational Methods, and Applications

Eric Cancès, Gero Friesecke (Herausgeber)

Buch | Softcover
XIX, 580 Seiten
2024 | 2023
Springer International Publishing (Verlag)
978-3-031-22342-6 (ISBN)
160,49 inkl. MwSt

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
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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