Slot: exchange_correlation_functional

Exchange-correlation functional used (e.g. PBE, PBEsol, RPBE, B3LYP,

HSE06). The choice of functional directly affects accuracy.

URI: coremeta4cat:exchange_correlation_functional Alias: exchange_correlation_functional

Applicable Classes

Name	Description	Modifies Slot
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

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:exchange_correlation_functional
native	coremeta4cat:exchange_correlation_functional

LinkML Source

name: exchange_correlation_functional
description: 'Exchange-correlation functional used (e.g. PBE, PBEsol, RPBE, B3LYP,

  HSE06). The choice of functional directly affects accuracy.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:exchange_correlation_functional
alias: exchange_correlation_functional
domain_of:
- DFT
range: string
multivalued: true