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Class: DFT

Density functional theory

URI: catcore:DFT

classDiagram class DFT click DFT href "../DFT/" SimulationMethod <|-- DFT click SimulationMethod href "../SimulationMethod/" DFT : convergence_criteria DFT : dft_u_parameters DFT : energy_cutoff DFT : exchange_correlation_functional DFT : identifier DFT : spin_polarization DFT : total_energy_per_atom

Inheritance

Slots

Name Cardinality and Range Description Inheritance
exchange_correlation_functional *
String		 Exchange-correlation functional used (e direct
energy_cutoff *
Float		 Energy cutoff for plane wave basis direct
convergence_criteria *
String		 Convergence criteria (e direct
dft_u_parameters *
String		 DFT+U parameters used direct
spin_polarization *
Boolean		 Spin polarization setting direct
total_energy_per_atom *
Float		 Total energy per atom direct
identifier 0..1
String		 Unique identifier for the entity CatCoreEntity

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

Direct

name: DFT
description: Density functional theory
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: SimulationMethod
slots:
- exchange_correlation_functional
- energy_cutoff
- convergence_criteria
- dft_u_parameters
- spin_polarization
- total_energy_per_atom
class_uri: catcore:DFT

Induced

name: DFT
description: Density functional theory
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: SimulationMethod
attributes:
  exchange_correlation_functional:
    name: exchange_correlation_functional
    description: Exchange-correlation functional used (e.g., PBE, B3LYP)
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:exchange_correlation_functional
    alias: exchange_correlation_functional
    owner: DFT
    domain_of:
    - DFT
    range: string
    multivalued: true
  energy_cutoff:
    name: energy_cutoff
    description: Energy cutoff for plane wave basis
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:energy_cutoff
    alias: energy_cutoff
    owner: DFT
    domain_of:
    - DFT
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  convergence_criteria:
    name: convergence_criteria
    description: Convergence criteria (e.g., energy, force)
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:convergence_criteria
    alias: convergence_criteria
    owner: DFT
    domain_of:
    - DFT
    - DielectricTensors
    range: string
    multivalued: true
  dft_u_parameters:
    name: dft_u_parameters
    description: DFT+U parameters used
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:dft_u_parameters
    alias: dft_u_parameters
    owner: DFT
    domain_of:
    - DFT
    range: string
    multivalued: true
  spin_polarization:
    name: spin_polarization
    description: Spin polarization setting
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore: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 energy per atom
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:total_energy_per_atom
    alias: total_energy_per_atom
    owner: DFT
    domain_of:
    - DFT
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  identifier:
    name: identifier
    description: Unique identifier for the entity
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:identifier
    alias: identifier
    owner: DFT
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:DFT