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.
All labels observed (2)
| Label | Occurrences |
|---|---|
| Quantum ESPRESSO canonical | 2 |
| PWscf | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150633 — resolving that mention is where its identity was fixed. The disambiguator weighed these candidate entities and picked the highlighted one (or “None”, minting a new entity). This is how homonymy is resolved: the same surface form can point to different entities.
NED1
Entity disambiguation (via context triple)
gpt-5-mini-2025-08-07
Target entity: Quantum ESPRESSO Context triple: [density functional theory, implementedIn, Quantum ESPRESSO]
-
A.
MOPAC
MOPAC is the strategic oversight body responsible for holding the Metropolitan Police Service in London to account and setting policing priorities on behalf of the Mayor.
-
B.
density functional theory
Density functional theory is a quantum mechanical method for calculating the electronic structure and properties of many-body systems, widely used in physics, chemistry, and materials science.
-
C.
Electronic Structures of Molecules
Electronic Structures of Molecules is a foundational scientific work by Robert S. Mulliken that systematically develops molecular orbital theory and its application to understanding the electronic properties and bonding of molecules.
-
D.
Hartree–Fock method
The Hartree–Fock method is an approximate quantum mechanical approach for determining the electronic structure of atoms, molecules, and solids by modeling electrons as occupying self-consistent single-particle orbitals.
-
E.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
- F. None of above. chosen
- G. Unsure - the case is ambiguous/there is not enough information to decide.
NED2
Entity disambiguation (via description)
gpt-5-mini-2025-08-07
Target entity: Quantum ESPRESSO Target entity description: Quantum ESPRESSO is an open-source suite of computer codes for electronic-structure calculations and materials modeling based on plane-wave pseudopotential methods.
-
A.
MOPAC
MOPAC is the strategic oversight body responsible for holding the Metropolitan Police Service in London to account and setting policing priorities on behalf of the Mayor.
-
B.
density functional theory
Density functional theory is a quantum mechanical method for calculating the electronic structure and properties of many-body systems, widely used in physics, chemistry, and materials science.
-
C.
Electronic Structures of Molecules
Electronic Structures of Molecules is a foundational scientific work by Robert S. Mulliken that systematically develops molecular orbital theory and its application to understanding the electronic properties and bonding of molecules.
-
D.
Hartree–Fock method
The Hartree–Fock method is an approximate quantum mechanical approach for determining the electronic structure of atoms, molecules, and solids by modeling electrons as occupying self-consistent single-particle orbitals.
-
E.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
- F. None of above. chosen
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
ⓘ
HP ⓘ NEB ⓘ PHonon ⓘ PP ⓘ PWcond ⓘ PWscf ⓘ
linked to:
Quantum ESPRESSO
PostProc ⓘ XSpectra ⓘ |
| 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 ⓘ |
| 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 ⓘ 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) ⓘ
linked to:
Windows (via ports such as MinGW and Cygwin)
macOS ⓘ |
| supportsParallelism |
MPI
ⓘ
OpenMP ⓘ 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 ⓘ |
How these facts were elicited
The pipeline generated the facts above by prompting gpt-5.1 with this entity's name + description and the instruction below.
Instruction
You are a knowledge base construction expert. Given a subject entity and a description of it, return factual statements that you know for the subject as a JSON list of dictionaries(triples), where keys must be "subject", "predicate" and "object". The number of facts may be very high, between 25 to 50 or more, for very popular subjects. For less popular subjects, the number of facts can be very low, like 5 or 10. # Requirements - If you don't know the subject at all, return an empty list. - If the subject is not a named entity, return an empty list. - Include at least one triple where predicate is "instanceOf". - Do not get too wordy. - Separate several objects into multiple triples with one object.
Input
Subject: Quantum ESPRESSO Description of subject: Quantum ESPRESSO is an open-source suite of computer codes for electronic-structure calculations and materials modeling based on plane-wave pseudopotential methods.
Referenced by (3)
Full triples — surface form annotated when it differs from this entity's canonical label.
linked to: Quantum ESPRESSO