Density functional theory
Teoría del funcional de la densidad (DFT)
- Date
- 1964-1965 · confidence high
- Place
- University of California, San Diego (La Jolla), United States
- Credited to
- Pierre Hohenberg, Walter Kohn and Lu Jeu Sham
- People
- 👤 Lu Jeu Sham1938–👤 Pierre Hohenberg1934–2017👤 Walter Kohn1923–2016
- Field
- Matter & energy
What was discovered
The energy of a system of electrons is determined by its electron density, reducing the many-body problem to single-electron equations (Kohn-Sham). It is the most widely used quantum chemistry method for molecules and solids.
Nobel Prize in Chemistry 1998 (Kohn and Pople).
What it led to
- Routine computational chemistry
- In silico design of catalysts and materials
- Computational materials science
Built on
- Thomas-Fermi model
- Hartree-Fock method
Made possible
- quantum chemistry programs (Gaussian, VASP)
- materials databases (Materials Project)