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 1 The DFT Difference 2 Early Models 3 Kohn-Sham Theory 3.1 Approximating Exchange and Correlation 4 References

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

References

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