Slot: energy_cutoff

Plane-wave kinetic energy cutoff for the basis set expansion.

URI: coremeta4cat:energy_cutoff Alias: energy_cutoff

Applicable Classes

Name	Description	Modifies Slot
DFTSettingsMixin	Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty subclasses that are computed with periodic DFT (DielectricTensors, EquationsOfState, ElectronicStructure, BandGap).	no
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.	no
BandGap	Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening.	no
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	no
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).	no
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.	no

Properties

• Range: Float

• Multivalued: True

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

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
domain_of:
- DFTSettingsMixin
- DFT
range: float
multivalued: true
unit:
  ucum_code: eV