Density functional theory

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.

Introduction

1. Introduction to functional analysis
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Density functional simplification

1. Thomas–Fermi model
2. Pauli exclusion principle
3. Hartree–Fock method
4. Hohenberg–Kohn theorems
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8. Time-dependent density functional theory

Wave functional simplification

1. Augmented plane-wave method (APW)
2. Pseudo-potentials
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Simulation

1. Introduction to Quantum Espresso
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