CP2K
E645123
density functional theory code
molecular dynamics software
open-source software
solid-state physics software
CP2K is an open-source computational chemistry and solid-state physics software package widely used for atomistic simulations of materials, liquids, and molecular systems.
All labels observed (1)
| Label | Occurrences |
|---|---|
| CP2K canonical | 2 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150637 — 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: CP2K Context triple: [density functional theory, implementedIn, CP2K]
-
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.
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.
-
C.
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.
-
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.
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.
- 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: CP2K Target entity description: CP2K is an open-source computational chemistry and solid-state physics software package widely used for atomistic simulations of materials, liquids, and molecular systems.
-
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.
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.
-
C.
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.
-
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.
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.
- F. None of above. chosen
Statements (53)
| Predicate | Object |
|---|---|
| instanceOf |
density functional theory code
ⓘ
molecular dynamics software ⓘ open-source software ⓘ solid-state physics software ⓘ |
| applicationDomain |
biophysics
ⓘ
chemistry ⓘ materials science ⓘ solid-state physics ⓘ |
| hasFeature |
efficient treatment of large systems
ⓘ
extensive input options for workflows ⓘ interfaces to external visualization and analysis tools ⓘ linear-scaling DFT methods ⓘ |
| isOpenSource | true ⓘ |
| programmingLanguage | Fortran ⓘ |
| softwareLicense | GNU General Public License ⓘ |
| supportsHardware |
high-performance computing clusters
ⓘ
supercomputers ⓘ |
| supportsMethod |
Born–Oppenheimer molecular dynamics
ⓘ
linked to:
Born–Oppenheimer approximation
Car–Parrinello molecular dynamics ⓘ Hartree–Fock ⓘ
linked to:
Hartree–Fock method
Monte Carlo simulations ⓘ QM/MM simulations ⓘ classical molecular dynamics ⓘ density functional theory ⓘ hybrid DFT ⓘ metadynamics ⓘ semi-empirical quantum chemistry methods ⓘ time-dependent DFT (limited) ⓘ vibrational analysis ⓘ |
| supportsOperatingSystem |
Linux
ⓘ
Unix-like systems ⓘ macOS ⓘ |
| supportsParallelization |
MPI
ⓘ
OpenMP ⓘ hybrid MPI/OpenMP ⓘ |
| supportsPropertyCalculation |
band structure (via interfaces and post-processing)
ⓘ
density of states ⓘ forces ⓘ free energies ⓘ reaction pathways ⓘ stress tensor ⓘ total energy ⓘ vibrational frequencies ⓘ |
| supportsSystemType |
biomolecular systems
ⓘ
liquids ⓘ materials under periodic boundary conditions ⓘ molecules ⓘ periodic solids ⓘ surfaces ⓘ |
| usesBasisSetType |
Gaussian basis sets
ⓘ
plane waves (via mixed Gaussian and plane-wave scheme) ⓘ |
| usesRepresentation |
Gaussian and augmented plane waves (GAPW)
ⓘ
Gaussian and plane waves (GPW) ⓘ |
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: CP2K Description of subject: CP2K is an open-source computational chemistry and solid-state physics software package widely used for atomistic simulations of materials, liquids, and molecular systems.
Referenced by (2)
Full triples — surface form annotated when it differs from this entity's canonical label.