Slot: force_constant_method
Method used to compute the interatomic force constants (e.g. finite
differences / supercell method, DFPT/linear response).
URI: coremeta4cat:force_constant_method Alias: force_constant_method
Inheritance
- has_qualitative_attribute
- force_constant_method
Applicable Classes
| Name | Description | Modifies Slot |
|---|---|---|
| PhononDispersion | Phonon dispersion relations computed from interatomic force constants, providing access to vibrational frequencies, thermodynamic quantities, and dynamical stability (imaginary modes). |
no |
Properties
-
Range: String
-
Multivalued: True
-
Recommended: True
Identifier and Mapping Information
Schema Source
- from schema: https://w3id.org/nfdi4cat/coremeta4cat
Mappings
| Mapping Type | Mapped Value |
|---|---|
| self | coremeta4cat:force_constant_method |
| native | coremeta4cat:force_constant_method |
LinkML Source
name: force_constant_method
description: 'Method used to compute the interatomic force constants (e.g. finite
differences / supercell method, DFPT/linear response).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
is_a: has_qualitative_attribute
slot_uri: coremeta4cat:force_constant_method
alias: force_constant_method
domain_of:
- PhononDispersion
range: string
recommended: true
multivalued: true
inlined: true
inlined_as_list: true