Slot: dft_u_parameters

Hubbard U correction parameters (DFT+U). Specify element, orbital, and

U value (e.g. "Fe d: U=4.0 eV, J=0.0 eV").

URI: coremeta4cat:dft_u_parameters Alias: dft_u_parameters

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:dft_u_parameters
native	coremeta4cat:dft_u_parameters

LinkML Source

name: dft_u_parameters
description: 'Hubbard U correction parameters (DFT+U). Specify element, orbital, and

  U value (e.g. "Fe d: U=4.0 eV, J=0.0 eV").'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:dft_u_parameters
alias: dft_u_parameters
domain_of:
- DFT
range: string
multivalued: true