Atomistic
type: Ontology
EMMO 5525a055 dda5 4556 8b91 f0d22fa676cc: https://creativecommons.org/licenses/by/4.0/legalcode
abstract: An EMMO-based domain ontology for atomistic and electronic modelling.Atomistic is released under the Creative Commons Attribution 4.0 International license (CC BY 4.0).
contributor: SINTEF
creator: Francesca L. Bleken
creator: Jesper Friis
publisher: EMMC ASBL
comment: Contacts: Jesper Friis SINTEF email: jesper.friis@sintef.no Francesca L. Bleken SINTEF email: francesca.l.bleken@sintef.no
comment: The EMMO requires FaCT++ reasoner plugin in order to visualize allinferences and class hierarchy (ctrl+R hotkey in Protege).
comment: This ontology is generated with data from the ASE Python package.
imports: emmo-inferred-chemistry2.ttl
version IRI: domain-atomistic
version info: 0.0.1

ChargeDensityDimension
type: Class
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: Physical dimensionality of charge density.
equivalent class: Restriction
  has value: T+1 L-3 M0 I+1 Θ0 N0 J0

DensityFunctionalTheory
type: Class
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: An efficient computional method for solving the many-electron (time-independent) Schrödinger equation.

KohnShamEquation
type: Class
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: The Schrödinger equation for a fictious "Kohn-Sham" system of non-interacting electrons that generates the same charge density as the real interacting system.
comment: This is the equation that is solved with density functional theory.
subclass of: Restriction

TimeDependentSchrodingerEquation
type: Class
EMMO 21ae69b4 235e 479d 8dd8 4f756f694c1b: TimeDependentSchrödingerEquation
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: The full time-dependent Schrödinger equation.

PhysicalOperator
type: Class
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: A mathematical operator with a physical interpretation.

Hamiltonian
type: Class
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: An operator corresponding to the sum of the kinetic energies plus the potential energies for all the particles in the system.
subclass of: Restriction

hasEigenvalue
type: ObjectProperty
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: Relates a mathematical (or physical) operator to its eigenvalue.

ChargeDensity
type: Class
EMMO 50c298c2 55a2 4068 b3ac 4e948c33181f: http://www.electropedia.org/iev/iev.nsf/display
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: Electric charge per volume.
EMMO c84c6752 6d64 48cc 9500 e54a3c34898d: https://en.wikipedia.org/wiki/Charge_density
EMMO de178b12 5d35 4bca 8efa a4193162571d: T+1 L-3 M0 I+1 Θ0 N0 J0
EMMO e55f2d7c 9893 48cd b4a4 fdf38253bd20: http://www.ontology-of-units-of-measure.org/resource/om-2/ElectricChargeDensity
EMMO fe015383 afb3 44a6 ae86 043628697aa2: https://doi.org/10.1351/goldbook.C00988

TimeIndependentSchrodingerEquation
type: Class
EMMO 21ae69b4 235e 479d 8dd8 4f756f694c1b: TimeIndependentSchrödingerEquation
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: If the external potential does not depende on time, the Schrödinger equation can be reduced to this time-independent form.

WaveFunction
type: Class
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: A mathematical description of the quantum state of an isolated quantum system. A wave function is a function of the degrees of freedom corresponding to some maximal set of commuting observables. Once such a representation is chosen, the wave function can be derived from the quantum state.
EMMO c84c6752 6d64 48cc 9500 e54a3c34898d: https://en.wikipedia.org/wiki/Wave_function
EMMO de178b12 5d35 4bca 8efa a4193162571d: T0 L0 M0 I0 Θ0 N0 J0

SchrodingerEquation
type: Class
EMMO 21ae69b4 235e 479d 8dd8 4f756f694c1b: SchrödingerEquation
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: A linear partial differential equation describing the wave function of a quantum-mechanical system. The exact form of the Schrödinger equation depends on the physical situation. The most general form is the time-dependent Schrödinger equation.
EMMO c84c6752 6d64 48cc 9500 e54a3c34898d: https://en.wikipedia.org/wiki/Schr%C3%B6dinger_equation
subclass of: Restriction