[Talk] Density Functional Theory

[uniserv1002 (uniserv)]

Density functional theory is an approach to the electronic structure
of atoms and molecules which has enjoyed a dramatic surge of interest
since the late 1980s and 1990s. Our approach here will be to introduce
the key elements of the theory and to identify the similarities and
differences between DFT and the Hartree-Fock approach. In Hartree-Fock
theory the multi-electron wavefunction is expressed as a Slater
determinant which is constructed from a set of N single-electron
wavefunctions. DFT also considers single-electron functions. However,
whereas Hartree-Fock theory does indeed calculate the full N-electron
wavefunction, density functional theory only attempts to calculate
the total electronic energy and the overall electronic density
distribution. The central idea underpinning DFT is that there is a
relationship between the total electronic energy and the overall
electronic density.

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