Preferred term
density functional theory
Definition
- A computational quantum mechanical modeling method used to investigate the electronic structure of atoms, molecules and solids, approximating their energy by using electron density as the key variable rather than wavefunctions.
Broader concept
Entry terms
- DFT
Belongs to group
Identifier
- 0000215
Change note
- 0000-0002-6242-2167 Nikolaos G. Moustakas created the resource
URI
https://w3id.org/nfdi4cat/voc4cat_0000215