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Density functional theory

Density functional theory (DFT) is a formally exact re-writing of quantum mechanics with the electron density ρ as the basic variable instead of the wavefunction. The reduced computational cost of this approach lead to DFT becoming the most popular method of quantum chemistry from the mid-1990s onwards.

Table of contents

The DFT Difference

Early Models

The first true density functional theory was developed by Thomas and Fermi in the 1920's.

Kohn-Sham Theory

Approximating Exchange and Correlation


[1] P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) B864.
[2] W. Kohn and L. J. Sham, Phys. Rev. 140 (1965) A1133.

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