Statements (63)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
electronic-structure calculation 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:EPW
gptkb:PHonon gptkb:PWscf gptkb:QE-GIPAW gptkb:QE-Tools gptkb:TurboTDDFT gptkb:Wannier90 gptkb:XSpectra gptkb:CP gptkb:NEB atomic |
| gptkbp:developer |
gptkb:Quantum_ESPRESSO_Foundation
International group of researchers |
| gptkbp:firstReleased |
2002
|
| https://www.w3.org/2000/01/rdf-schema#label |
Quantum ESPRESSO
|
| gptkbp:latestReleaseVersion |
2023
7.2 |
| gptkbp:license |
gptkb:GNU_General_Public_License
|
| gptkbp:platform |
gptkb:Windows
gptkb:macOS gptkb:Linux supercomputers |
| gptkbp:relatedTo |
gptkb:ABINIT
gptkb:AiiDA gptkb:CASTEP gptkb:CP2K gptkb:Materials_Cloud gptkb:SIESTA gptkb:VASP |
| gptkbp:supports |
gptkb:DFT+U
gptkb:Maximally_Localized_Wannier_Functions gptkb:time-dependent_DFT gptkb:MPI gptkb:OpenMP parallel computing hybrid functionals molecular dynamics simulations GPU acceleration Berry phase calculations band structure calculations density of states calculations electron-phonon coupling norm-conserving pseudopotentials phonon calculations projector augmented-wave method pseudopotentials spin-polarized calculations transition state search ultrasoft pseudopotentials van der Waals corrections |
| gptkbp:usedFor |
molecular dynamics
density functional theory calculations materials modeling plane-wave basis set calculations quantum simulations |
| gptkbp:website |
https://www.quantum-espresso.org/
|
| gptkbp:writtenBy |
gptkb:Fortran
|
| gptkbp:bfsParent |
gptkb:density_functional_theory
|
| gptkbp:bfsLayer |
5
|