WIEN2k
E645122
computational physics software
density functional theory code
full-potential LAPW code
materials science software
WIEN2k is a computational physics software package that performs electronic structure calculations of solids using density functional theory and the full-potential (linearized) augmented plane-wave method.
All labels observed (1)
| Label | Occurrences |
|---|---|
| WIEN2k canonical | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150636 — 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: WIEN2k Context triple: [density functional theory, implementedIn, WIEN2k]
-
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.
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.
-
E.
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.
- 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: WIEN2k Target entity description: WIEN2k is a computational physics software package that performs electronic structure calculations of solids using density functional theory and the full-potential (linearized) augmented plane-wave method.
-
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.
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.
-
E.
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.
- F. None of above. chosen
Statements (55)
| Predicate | Object |
|---|---|
| instanceOf |
computational physics software
ⓘ
density functional theory code ⓘ full-potential LAPW code ⓘ materials science software ⓘ |
| applicationDomain |
condensed matter physics
ⓘ
materials science ⓘ solid-state physics ⓘ |
| hasComponent |
init_lapw
ⓘ
run_lapw NERFINISHED ⓘ w2web NERFINISHED ⓘ x kgen ⓘ x lapw1 NERFINISHED ⓘ x lapw2 NERFINISHED ⓘ x lcore ⓘ x optic ⓘ x sgroup ⓘ x spaghetti ⓘ x symmetry ⓘ x tetra ⓘ |
| hasFeature |
command-line interface
ⓘ
graphical web-based interface ⓘ |
| requires |
BLAS library
NERFINISHED
ⓘ
FFT library ⓘ Fortran compiler ⓘ LAPACK library NERFINISHED ⓘ |
| runsOn |
Linux
NERFINISHED
ⓘ
Unix-like operating systems ⓘ macOS NERFINISHED ⓘ |
| supports |
Fermi surface calculations
ⓘ
GGA functionals ⓘ LDA+U calculations ⓘ OpenMP parallelization ⓘ band gap calculations ⓘ charge density analysis ⓘ crystalline materials ⓘ density of states calculations ⓘ electric field gradient calculations ⓘ electronic band structure calculations ⓘ force calculations ⓘ hybrid functionals ⓘ magnetic properties calculations ⓘ optical properties calculations ⓘ parallel execution with MPI ⓘ periodic solids ⓘ spin-polarized calculations ⓘ spin–orbit coupling ⓘ structure optimization ⓘ total energy calculations ⓘ |
| usedFor |
ab initio calculations of solids
ⓘ
electronic structure of crystalline materials ⓘ first-principles simulations ⓘ |
| usesMethod |
augmented plane-wave plus local orbitals method
ⓘ
density functional theory ⓘ full-potential linearized augmented plane-wave method ⓘ |
| writtenIn | 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: WIEN2k Description of subject: WIEN2k is a computational physics software package that performs electronic structure calculations of solids using density functional theory and the full-potential (linearized) augmented plane-wave method.
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.