Statements (52)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
quantum chemistry software density functional theory software |
| gptkbp:citation |
P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009)
P. Giannozzi et al., J. Chem. Phys. 152, 154105 (2020) |
| gptkbp:component |
gptkb:PHonon
gptkb:PWscf gptkb:TurboTDDFT gptkb:XSpectra gptkb:CP gptkb:NEB |
| gptkbp:developer |
gptkb:Quantum_ESPRESSO_Foundation
|
| gptkbp:field |
computational chemistry
condensed matter physics computational materials science |
| gptkbp:firstReleased |
2002
|
| gptkbp:format |
plain text
|
| https://www.w3.org/2000/01/rdf-schema#label |
Quantum ESPRESSO suite
|
| gptkbp:license |
gptkb:GNU_General_Public_License
|
| gptkbp:operatingSystem |
gptkb:Windows
gptkb:macOS gptkb:Linux |
| gptkbp:programmingLanguage |
gptkb:Fortran
C |
| gptkbp:software |
gptkb:ABINIT
gptkb:CASTEP gptkb:CP2K gptkb:VASP |
| gptkbp:supports |
gptkb:DFT+U
gptkb:Maximally_Localized_Wannier_Functions parallel computing hybrid functionals periodic boundary conditions molecular dynamics simulations spin-orbit coupling Berry phase calculations band structure calculations density of states calculations geometry optimization phonon calculations pseudopotentials transition state search van der Waals corrections charge density analysis plane-wave basis sets linear response calculations |
| gptkbp:usedFor |
molecular dynamics
materials modeling electronic-structure calculations |
| gptkbp:website |
https://www.quantum-espresso.org/
|
| gptkbp:bfsParent |
gptkb:TurboTDDFT
|
| gptkbp:bfsLayer |
7
|