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Class: DFT

Density functional theory — a quantum mechanical method for calculating

the electronic structure of atoms, molecules, and periodic solids.

The most widely used ab initio method in computational catalysis.

URI: coremeta4cat:DFT

 classDiagram
    class DFT
    click DFT href "../../classes/DFT/"
      SimulationMethod <|-- DFT
        click SimulationMethod href "../../classes/SimulationMethod/"

      DFT : convergence_criteria

      DFT : description

      DFT : dft_u_parameters

      DFT : energy_cutoff

      DFT : exchange_correlation_functional

      DFT : rdf_type





        DFT --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      DFT : spin_polarization

      DFT : title

      DFT : total_energy_per_atom

      DFT : type





        DFT --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"

Inheritance

Slots

Name Cardinality and Range Description Inheritance
exchange_correlation_functional *
String		 Exchange-correlation functional used (e.g. PBE, PBEsol, RPBE, B3LYP,
HSE06). The choice of functional directly affects accuracy.		 direct
energy_cutoff *
Float
 Plane-wave kinetic energy cutoff for the basis set expansion. direct
convergence_criteria *
String		 Convergence thresholds applied during self-consistent field (SCF) and/or
geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).		 direct
dft_u_parameters *
String
 Hubbard U correction parameters (DFT+U). Specify element, orbital, and
U value (e.g. "Fe d: U=4.0 eV, J=0.0 eV").		 direct
spin_polarization *
Boolean
 Whether spin polarization (collinear magnetism) is included in the DFT
calculation. Set to true for systems containing magnetic elements.		 direct
total_energy_per_atom *
Float
 Total DFT ground-state energy divided by number of atoms in the unit cell. direct
title 0..1
String		 This slot is described in more detail within the class in which it is used. Plan
description 0..1
String		 This slot is described in more detail within the class in which it is used. Plan
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type Mapped Value
self coremeta4cat:DFT
native coremeta4cat:DFT

LinkML Source

Direct

name: DFT
description: 'Density functional theory — a quantum mechanical method for calculating

  the electronic structure of atoms, molecules, and periodic solids.

  The most widely used ab initio method in computational catalysis.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: SimulationMethod
slots:
- exchange_correlation_functional
- energy_cutoff
- convergence_criteria
- dft_u_parameters
- spin_polarization
- total_energy_per_atom
class_uri: coremeta4cat:DFT

Induced

name: DFT
description: 'Density functional theory — a quantum mechanical method for calculating

  the electronic structure of atoms, molecules, and periodic solids.

  The most widely used ab initio method in computational catalysis.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: SimulationMethod
attributes:
  exchange_correlation_functional:
    name: exchange_correlation_functional
    description: 'Exchange-correlation functional used (e.g. PBE, PBEsol, RPBE, B3LYP,

      HSE06). The choice of functional directly affects accuracy.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:exchange_correlation_functional
    alias: exchange_correlation_functional
    owner: DFT
    domain_of:
    - DFT
    range: string
    multivalued: true
  energy_cutoff:
    name: energy_cutoff
    description: Plane-wave kinetic energy cutoff for the basis set expansion.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:energy_cutoff
    alias: energy_cutoff
    owner: DFT
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  convergence_criteria:
    name: convergence_criteria
    description: 'Convergence thresholds applied during self-consistent field (SCF)
      and/or

      geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:convergence_criteria
    alias: convergence_criteria
    owner: DFT
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: string
    multivalued: true
  dft_u_parameters:
    name: dft_u_parameters
    description: 'Hubbard U correction parameters (DFT+U). Specify element, orbital,
      and

      U value (e.g. "Fe d: U=4.0 eV, J=0.0 eV").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:dft_u_parameters
    alias: dft_u_parameters
    owner: DFT
    domain_of:
    - DFT
    range: string
    multivalued: true
  spin_polarization:
    name: spin_polarization
    description: 'Whether spin polarization (collinear magnetism) is included in the
      DFT

      calculation. Set to true for systems containing magnetic elements.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:spin_polarization
    alias: spin_polarization
    owner: DFT
    domain_of:
    - DFT
    range: boolean
    multivalued: true
  total_energy_per_atom:
    name: total_energy_per_atom
    description: Total DFT ground-state energy divided by number of atoms in the unit
      cell.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:total_energy_per_atom
    alias: total_energy_per_atom
    owner: DFT
    domain_of:
    - DFT
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: DFT
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: DFT
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: DFT
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: DFT
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:DFT