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Contents
Contents
Notes on the
ab initio
theory of molecules and solids:
Density functional theory (DFT)
Tomás A. Arias
Cornell University
Department of Physics
Physics 480/680, Astro 690 January 26, 2004
Contents
Introduction
The importance of the total energy
The total energy within density functional theory
Electrostatics
Quantum mechanics
Variational principle
Kohn-Sham equations
Basics of the calculus of variations
Derivative of a real function of a complex variable and its conjugate
Kohn-Sham Equations
Solution of the equations
Atomic units
References
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Tomas Arias 2004-01-26
