CASTEP
E645124
density functional theory code
electronic structure code
first-principles simulation software
plane-wave pseudopotential code
CASTEP is a first-principles plane-wave pseudopotential code widely used for simulating the electronic, structural, and dynamical properties of materials within density functional theory.
All labels observed (1)
| Label | Occurrences |
|---|---|
| CASTEP canonical | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150638 — 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: CASTEP Context triple: [density functional theory, implementedIn, CASTEP]
-
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.
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.
-
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.
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.
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.
- 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: CASTEP Target entity description: CASTEP is a first-principles plane-wave pseudopotential code widely used for simulating the electronic, structural, and dynamical properties of materials within density functional theory.
-
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.
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.
-
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.
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.
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.
- F. None of above. chosen
Statements (51)
| Predicate | Object |
|---|---|
| instanceOf |
density functional theory code
ⓘ
electronic structure code ⓘ first-principles simulation software ⓘ plane-wave pseudopotential code ⓘ |
| appliesTo |
crystalline solids
ⓘ
interfaces ⓘ molecules in periodic boundary conditions ⓘ surfaces ⓘ |
| computes |
atomic forces
ⓘ
band structures ⓘ density of states ⓘ dielectric properties ⓘ elastic constants ⓘ electronic structure of materials ⓘ finite-temperature properties via phonons ⓘ geometry optimizations ⓘ optical properties ⓘ phonon spectra ⓘ response to external fields ⓘ stresses ⓘ total energies ⓘ vibrational properties ⓘ |
| designedFor | high-performance computing ⓘ |
| domain |
computational materials science
ⓘ
condensed matter physics ⓘ |
| implements |
Brillouin zone sampling
ⓘ
k-point meshes ⓘ periodic boundary conditions ⓘ |
| supports |
DFPT phonon calculations
ⓘ
PAW method ⓘ constrained optimization ⓘ geometry optimization ⓘ insulating systems ⓘ lattice dynamics ⓘ linear-response calculations ⓘ metallic systems ⓘ molecular dynamics ⓘ norm-conserving pseudopotentials ⓘ parallel computing ⓘ semiconducting systems ⓘ spin-polarized calculations ⓘ transition-state searches ⓘ ultrasoft pseudopotentials ⓘ |
| usedFor |
simulating dynamical properties of materials
ⓘ
simulating electronic properties of materials ⓘ simulating structural properties of materials ⓘ |
| usesBasisSet | plane waves ⓘ |
| usesMethod |
Kohn–Sham density functional theory
ⓘ
linked to:
Kohn–Sham equations
density functional theory ⓘ pseudopotentials ⓘ |
| writtenIn | Fortran ⓘ |
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: CASTEP Description of subject: CASTEP is a first-principles plane-wave pseudopotential code widely used for simulating the electronic, structural, and dynamical properties of materials within density functional theory.
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.