Keywords

#density_functional_theory

Density functional theory

Computational quantum mechanical modelling method to investigate electronic structure

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

Mon 9th

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Density functional theory Time-dependent density functional theory Lattice density functional theory Hybrid functional Electronic band structure Orbital-free density functional theory Amsterdam Density Functional Electron density Spin contamination Hartree–Fock method
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