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Motivation
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Classroom Contents
Machine Learning to Improve the Exchange and Correlation Functional in DFT
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- 1 Introduction
- 2 Framework
- 3 Motivation
- 4 Supercritical liquid
- 5 Simulations
- 6 State of the art
- 7 Adult approach
- 8 In real space
- 9 Parameters
- 10 Projections
- 11 Regularization
- 12 Basin optimization
- 13 Covariance matrix
- 14 What we learned
- 15 Two methods
- 16 Double optimization
- 17 Results
- 18 Results for water
- 19 Challenges
- 20 Growth and optimization
- 21 Gradient optimization
- 22 Consistent loop
- 23 Loss function
- 24 Enhancement Factors
- 25 Energy
- 26 Hybrid
- 27 DeepMind
