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Example I: Total-energy calculations and convergence
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Classroom Contents
Density Functional Theory: Introduction and Applications
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- 1 Density Functional Theory: Introduction and Applications
- 2 Density Functional Theory: Introduction and Applications
- 3 Overview
- 4 Computational Material Science
- 5 Microscopic Scale: Quantum Mechanics
- 6 Microscopic Scale: Quantum Mechanics
- 7 Microscopic Scale: Quantum Mechanics
- 8 Microscopic Scale: Quantum Mechanics
- 9 Overview
- 10 Density Functional Theory: Formulation and Implementation
- 11 Question: Have we made an approximation yet?
- 12 Density Functional Theory: Formulation and Implementation
- 13 Question: Have we made an approximation yet?
- 14 Density Functional Theory: Formulation and Implementation
- 15 Overview
- 16 Density Functional Theory: Applications
- 17 Density Functional Theory: Applications
- 18 Example I: Total-energy calculations and convergence
- 19 Example II: Bulk modulus
- 20 Example III: Electronic band structure
- 21 Example III: Electronic band structure
- 22 Summary
