Researched
Density Functional Theory
Hohenberg, Kohn and Sham (1964-65) make quantum calculations of molecules and solids fast enough for everyday use.
Open in the interactive tree →DFT replaces the many-electron wave function by the electron density, trading some accuracy for speed (Nobel Prize in Chemistry 1998 to Kohn and Pople). It generates the data for materials databases and for AI models that predict new materials.
Prerequisites
Unlocks
- AI Discovers New Materials2023AI materials models are trained on DFT calculations
- Targeted Materials PredictionopenPredicting materials from first principles rests on DFT