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5 Density Functional Theory

• 5.1 Introduction
• 5.2 Kohn-Sham Density Functional Theory
• 5.3 Overview of Available Functionals
• 5.4 Basic DFT Job Control
• 5.5 DFT Numerical Quadrature
• 5.6 Range-Separated Hybrid Density Functionals
• 5.7 DFT Methods for van der Waals Interactions
• 5.8 Empirical Corrections for Basis Set Superposition Error
• 5.9 Double-Hybrid Density Functional Theory
• 5.10 Asymptotically Corrected Exchange-Correlation Potentials
• 5.11 Derivative Discontinuity Restoration
• 5.12 Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
• 5.13 Methods Based on “Constrained” DFT