Class: DFTSettingsMixin

Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty

subclasses that are computed with periodic DFT (DielectricTensors,

EquationsOfState, ElectronicStructure, BandGap).

URI: coremeta4cat:class/DFTSettingsMixin

 classDiagram
    class DFTSettingsMixin
    click DFTSettingsMixin href "../../classes/DFTSettingsMixin/"
      DFTSettingsMixin <|-- DielectricTensors
        click DielectricTensors href "../../classes/DielectricTensors/"
      DFTSettingsMixin <|-- EquationsOfState
        click EquationsOfState href "../../classes/EquationsOfState/"
      DFTSettingsMixin <|-- ElectronicStructure
        click ElectronicStructure href "../../classes/ElectronicStructure/"
      DFTSettingsMixin <|-- BandGap
        click BandGap href "../../classes/BandGap/"

      DFTSettingsMixin : convergence_criteria

      DFTSettingsMixin : energy_cutoff

      DFTSettingsMixin : k_point_mesh

Slots

Name	Cardinality and Range	Description	Inheritance
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
k_point_mesh	* String	Monkhorst-Pack k-point mesh used for Brillouin zone sampling (e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).	direct

Mixin Usage

mixed into	description
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.
EquationsOfState	Equation of state relating energy (or enthalpy) to volume, fitted to a parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium volume, bulk modulus, and its pressure derivative.
ElectronicStructure	Electronic band structure and density of states, characterising the electronic properties of a catalyst relevant to activity descriptors (d-band centre, band gap, Fermi energy).
BandGap	Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening.

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

Direct

name: DFTSettingsMixin
description: 'Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty

  subclasses that are computed with periodic DFT (DielectricTensors,

  EquationsOfState, ElectronicStructure, BandGap).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
mixin: true
slots:
- energy_cutoff
- convergence_criteria
- k_point_mesh

Induced

name: DFTSettingsMixin
description: 'Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty

  subclasses that are computed with periodic DFT (DielectricTensors,

  EquationsOfState, ElectronicStructure, BandGap).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
mixin: true
attributes:
  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: DFTSettingsMixin
    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: DFTSettingsMixin
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: string
    multivalued: true
  k_point_mesh:
    name: k_point_mesh
    description: 'Monkhorst-Pack k-point mesh used for Brillouin zone sampling

      (e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:k_point_mesh
    alias: k_point_mesh
    owner: DFTSettingsMixin
    domain_of:
    - DFTSettingsMixin
    range: string
    multivalued: true