Quantum ESPRESSO
E645119
density-functional theory code
electronic-structure calculation code
materials modeling code
software suite
Quantum ESPRESSO is an open-source suite of computer codes for electronic-structure calculations and materials modeling based on plane-wave pseudopotential methods.
Statements (76)
| Predicate | Object |
|---|---|
| instanceOf |
density-functional theory code
ⓘ
electronic-structure calculation code ⓘ materials modeling code ⓘ software suite ⓘ |
| domain |
computational condensed matter physics
ⓘ
computational materials science ⓘ |
| hasCommunity |
developer mailing list
ⓘ
user mailing list ⓘ |
| hasComponent |
CP
NERFINISHED
ⓘ
HP NERFINISHED ⓘ NEB ⓘ PHonon NERFINISHED ⓘ PP NERFINISHED ⓘ PWcond NERFINISHED ⓘ PWscf NERFINISHED ⓘ PostProc ⓘ XSpectra NERFINISHED ⓘ |
| hasDocumentation |
example input files
ⓘ
online user guide ⓘ tutorials ⓘ |
| hasInputFormat | text input files ⓘ |
| hasOutputFormat | text output files ⓘ |
| hasWebsite | https://www.quantum-espresso.org/ ⓘ |
| isFree | true ⓘ |
| isOpenSource | true ⓘ |
| license | GNU General Public License ⓘ |
| programmingLanguage |
C
ⓘ
C++ ⓘ Fortran NERFINISHED ⓘ |
| supportsExchangeCorrelation |
generalized gradient approximation
ⓘ
hybrid functionals ⓘ local density approximation ⓘ meta-GGA functionals ⓘ |
| supportsHardware |
high-performance computing clusters
ⓘ
supercomputers ⓘ |
| supportsMethod |
Berry phase polarization calculations
ⓘ
Born–Oppenheimer molecular dynamics ⓘ Car–Parrinello molecular dynamics NERFINISHED ⓘ DFT+U ⓘ band structure calculations ⓘ constrained DFT ⓘ density functional theory ⓘ density-functional perturbation theory ⓘ dielectric properties calculations ⓘ elastic constants calculations ⓘ electron-phonon coupling calculations ⓘ equation of state calculations ⓘ geometry optimization ⓘ linear-response calculations ⓘ molecular dynamics ⓘ noncollinear magnetism ⓘ norm-conserving pseudopotentials ⓘ nudged elastic band method ⓘ phonon calculations ⓘ projector augmented-wave method ⓘ response functions calculations ⓘ spin-polarized calculations ⓘ spin–orbit coupling ⓘ ultrasoft pseudopotentials ⓘ van der Waals corrections ⓘ vibrational properties calculations ⓘ |
| supportsOperatingSystem |
Linux
ⓘ
Unix-like systems ⓘ Windows (via compatible environments) NERFINISHED ⓘ macOS NERFINISHED ⓘ |
| supportsParallelism |
MPI
NERFINISHED
ⓘ
OpenMP NERFINISHED ⓘ hybrid MPI/OpenMP parallelization ⓘ |
| usedFor |
electronic-structure calculations
ⓘ
materials modeling ⓘ simulation of molecules in periodic boundary conditions ⓘ simulation of nanostructures ⓘ simulation of solids ⓘ simulation of surfaces ⓘ |
| usesMethod |
plane-wave basis set
ⓘ
pseudopotential method ⓘ |
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.