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Classroom Contents
Density Functional Theory Overview - 2023 Virtual Winter School in Computational Chemistry
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- 1 Introduction
- 2 Density Functional Theory
- 3 Jacobs Ladder
- 4 Delocalization
- 5 Dispersion
- 6 Functional Design
- 7 Combinatorial Design
- 8 Survival is the most transferable
- 9 Data categories
- 10 Ingredients
- 11 Outcome
- 12 How it was done
- 13 The combinatorial search
- 14 Numerical performance
- 15 Group data
- 16 Conclusion
- 17 Failure Modes
- 18 Questions
