Statements (28)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum chemistry method
|
| gptkbp:advantage |
computational efficiency
|
| gptkbp:citation |
Elstner, M. et al. (1998) Phys. Rev. B 58, 7260
Seifert, G. et al. (1996) Int. J. Quantum Chem. 58, 185 |
| gptkbp:developedBy |
gptkb:Walter_Thiel
1990s |
| gptkbp:hasParameterization |
Slater-Koster files
|
| gptkbp:hasVariant |
DFTB2
DFTB3 GFN-xTB SCC-DFTB |
| gptkbp:heldBy |
approximate quantum mechanical method
semi-empirical method |
| https://www.w3.org/2000/01/rdf-schema#label |
DFTB
|
| gptkbp:implementedIn |
gptkb:AMS
gptkb:CP2K DFTB+ software |
| gptkbp:limitation |
less accurate than full DFT
|
| gptkbp:relatedTo |
gptkb:Density_Functional_Theory
|
| gptkbp:standsFor |
Density Functional Tight Binding
|
| gptkbp:usedFor |
materials science
electronic structure calculations molecular simulations biomolecular modeling large molecular systems |
| gptkbp:usedIn |
computational chemistry
|
| gptkbp:bfsParent |
gptkb:Amsterdam_Modeling_Suite
|
| gptkbp:bfsLayer |
7
|