ABINIT
E645121
ABINIT is an open-source software suite for first-principles calculations of the electronic structure and properties of materials using density functional theory and related methods.
All labels observed (1)
| Label | Occurrences |
|---|---|
| ABINIT canonical | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150635 — 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: ABINIT Context triple: [density functional theory, implementedIn, ABINIT]
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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.
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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.
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C.
GSAS
GSAS is Harvard University's Graduate School of Arts and Sciences, which oversees most of the institution's PhD and many master's programs in the arts and sciences.
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D.
GSAS
GSAS is the Graduate School of Arts and Sciences at the University of Tokyo, a major division responsible for advanced interdisciplinary education and research in the humanities and sciences.
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E.
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.
- 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: ABINIT Target entity description: ABINIT is an open-source software suite for first-principles calculations of the electronic structure and properties of materials using density functional theory and related 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.
GSAS
GSAS is the Graduate School of Arts and Sciences at the University of Tokyo, a major division responsible for advanced interdisciplinary education and research in the humanities and sciences.
-
D.
GSAS
GSAS is Harvard University's Graduate School of Arts and Sciences, which oversees most of the institution's PhD and many master's programs in the arts and sciences.
-
E.
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.
- F. None of above. chosen
Statements (61)
| Predicate | Object |
|---|---|
| instanceOf |
density functional theory code
ⓘ
electronic structure code ⓘ materials science software ⓘ software suite ⓘ |
| hasFeature |
MPI parallelization
ⓘ
OpenMP parallelization ⓘ density-functional perturbation theory ⓘ finite-temperature calculations ⓘ graphical post-processing via external tools ⓘ linear-response calculations ⓘ non-collinear magnetism ⓘ parallel computing support ⓘ pseudopotential generation tools ⓘ spin-polarized calculations ⓘ spin–orbit coupling ⓘ |
| hasInputFormat | text-based input files ⓘ |
| hasOutput |
electronic structure data
ⓘ
material properties data ⓘ |
| hasPrimaryApplication | first-principles calculations ⓘ |
| hasWebsite | https://www.abinit.org/ ⓘ |
| implements |
plane-wave basis set
ⓘ
pseudopotential formalism ⓘ |
| isFreeSoftware | true ⓘ |
| license | GNU General Public License ⓘ |
| supportsCalculation |
band structure
ⓘ
density of states ⓘ dielectric properties ⓘ elastic properties ⓘ finite electric field properties ⓘ forces ⓘ geometry optimization ⓘ ground-state electronic structure ⓘ molecular dynamics ⓘ nonlinear optical properties ⓘ optical properties ⓘ phonon properties ⓘ piezoelectric properties ⓘ polarization ⓘ response functions ⓘ stresses ⓘ total energy ⓘ vibrational properties ⓘ |
| supportsPlatform |
Linux
ⓘ
Unix-like systems ⓘ high-performance computing clusters ⓘ |
| supportsPseudopotentialType |
norm-conserving pseudopotentials
ⓘ
projector augmented-wave method ⓘ ultrasoft pseudopotentials ⓘ |
| supportsSystemType |
molecules
ⓘ
nanostructures ⓘ periodic solids ⓘ surfaces ⓘ |
| targetUserCommunity |
computational materials scientists
ⓘ
condensed matter physicists ⓘ quantum chemists ⓘ |
| usesMethod |
Bethe–Salpeter equation
NERFINISHED
ⓘ
GW approximation NERFINISHED ⓘ density functional theory ⓘ many-body perturbation theory ⓘ time-dependent density functional theory ⓘ |
| writtenInLanguage | Fortran NERFINISHED ⓘ |
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: ABINIT Description of subject: ABINIT is an open-source software suite for first-principles calculations of the electronic structure and properties of materials using density functional theory and related methods.
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.