Slot: gw_hybrid_correction
Whether a many-body GW correction or hybrid functional (e.g. HSE06)
was applied to correct the DFT band gap underestimation.
URI: coremeta4cat:gw_hybrid_correction Alias: gw_hybrid_correction
Inheritance
- has_qualitative_attribute
- gw_hybrid_correction
Applicable Classes
| Name | Description | Modifies Slot |
|---|---|---|
| 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 |
Properties
-
Range: Boolean
-
Multivalued: True
-
Recommended: True
Identifier and Mapping Information
Schema Source
- from schema: https://w3id.org/nfdi4cat/coremeta4cat
Mappings
| Mapping Type | Mapped Value |
|---|---|
| self | coremeta4cat:gw_hybrid_correction |
| native | coremeta4cat:gw_hybrid_correction |
LinkML Source
name: gw_hybrid_correction
description: 'Whether a many-body GW correction or hybrid functional (e.g. HSE06)
was applied to correct the DFT band gap underestimation.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
is_a: has_qualitative_attribute
slot_uri: coremeta4cat:gw_hybrid_correction
alias: gw_hybrid_correction
domain_of:
- BandGap
range: boolean
recommended: true
multivalued: true
inlined: true
inlined_as_list: true