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Molecular Properties
Density Functional Theory
``[DFT is] As easy as rolling over in bed" - H. F. Schaefer III
Introduction
The Hohenberg-Kohn Theorems
The Constrained Search Formulation
Density Matrices
The Exchange Correlation Hole
The Uniform Electron Gas
The Almost Uniform Electron Gas
Kohn-Sham Theory
Exchange-Correlation Functionals
The Becke Exchange Functional
The Perdew-Wang 91 Functional
The Gill Functional
The Lee-Yang-Parr Functional
The Wigner Functional
Hybrid Density Functionals
Numerical Evaluation of Exchange-Correlation Integrals
Voronoi Polyhedra
Radial Integration
Angular Integration
Lebedev Quadrature
Gauss-Legendre Quadrature
Translational and Rotational Invariance
Standard Quadrature Grid
Standard Electronic Orientation
XC Linear Scaling
The Kohn-Sham matrix
Ross D. Adamson
1999-01-27
