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Slot: smearing_method

Electronic smearing scheme and width used in the SCF calculation

(e.g. Methfessel-Paxton order 1 with sigma=0.2 eV, Gaussian with sigma=0.05 eV).

URI: coremeta4cat:smearing_method Alias: smearing_method

Applicable Classes

Name Description Modifies Slot
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

Properties

  • Range: String

  • Multivalued: True

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

name: smearing_method
description: 'Electronic smearing scheme and width used in the SCF calculation

  (e.g. Methfessel-Paxton order 1 with sigma=0.2 eV, Gaussian with sigma=0.05 eV).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:smearing_method
alias: smearing_method
domain_of:
- ElectronicStructure
range: string
multivalued: true