Statements (28)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
|
| gptkbp:application |
gptkb:density_functional_theory
computational physics electronic structure calculations |
| gptkbp:feature |
modular design
periodic boundary conditions extensible codebase support for various exchange-correlation functionals plane-wave basis support for band structure calculations support for forces and stress calculations support for k-point sampling support for pseudopotentials support for spin polarization support for total energy calculations support for self-consistent field (SCF) calculations |
| gptkbp:fullName |
Density Functional Toolkit
|
| https://www.w3.org/2000/01/rdf-schema#label |
DFTK
|
| gptkbp:license |
gptkb:MIT_License
|
| gptkbp:maintainedBy |
JuliaMolSim
|
| gptkbp:programmingLanguage |
gptkb:Julia
|
| gptkbp:repository |
https://github.com/JuliaMolSim/DFTK.jl
|
| gptkbp:usedFor |
gptkb:teacher
research prototyping new methods in DFT |
| gptkbp:bfsParent |
gptkb:Wildberry_Remix
gptkb:Yung_Kayo |
| gptkbp:bfsLayer |
7
|