Statements (47)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
|
| gptkbp:abbreviation |
gptkb:QE
|
| gptkbp:application |
computational physics
materials science quantum chemistry |
| gptkbp:citation |
P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009)
|
| gptkbp:citationGuideline |
Users are requested to cite the main reference paper
|
| gptkbp:developer |
gptkb:Quantum_ESPRESSO_Foundation
International group of researchers |
| gptkbp:documentation |
https://www.quantum-espresso.org/resources/documentation
|
| gptkbp:feature |
gptkb:density_functional_theory
molecular dynamics parallel computing support pseudopotentials electronic-structure calculations plane wave basis sets |
| gptkbp:firstReleased |
2002
|
| gptkbp:format |
text files
|
| gptkbp:hasForum |
https://lists.quantum-espresso.org/mailman/listinfo/users
|
| https://www.w3.org/2000/01/rdf-schema#label |
Quantum Espresso
|
| gptkbp:license |
gptkb:GNU_General_Public_License
|
| gptkbp:nameMeaning |
opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization
|
| gptkbp:platform |
gptkb:Windows
gptkb:macOS gptkb:Linux |
| gptkbp:programmingLanguage |
gptkb:Python
gptkb:Fortran C |
| gptkbp:software |
gptkb:ABINIT
gptkb:CASTEP gptkb:CP2K gptkb:VASP |
| gptkbp:supports |
gptkb:DFT+U
hybrid functionals Berry phase calculations GW calculations norm-conserving pseudopotentials phonon calculations spin-polarized calculations ultrasoft pseudopotentials PAW method |
| gptkbp:usedFor |
gptkb:ab_initio_molecular_dynamics
electronic structure calculations simulating materials at the atomic scale |
| gptkbp:website |
https://www.quantum-espresso.org/
|
| gptkbp:bfsParent |
gptkb:Crystallography_Open_Database
|
| gptkbp:bfsLayer |
7
|