Atomistic
type: Ontology
version IRI: https://w3id.org/emmo/domain/atomistic/0.0.2
imports: https://w3id.org/emmo/1.0.0/
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.
version info: 0.0.1
EMMO 5525a055 dda5 4556 8b91 f0d22fa676cc: https://creativecommons.org/licenses/by/4.0/legalcode

hasSpecies
type: ObjectProperty
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: Relates a material to the species it is made of.
EMMO c7b62dd7 063a 4c2a 8504 42f7264ba83f: Intended for documeting what kind of atoms a material is made of.

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

ForceFieldSimulationSoftware
type: Class
example: LAMMPS
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: Forcefield-based simulation software.

AtomisticSimulationSoftware
type: Class
example: NWChem - a physical based software that implements both DFT and higher order QM methods.
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: The superclass of physical-based electronic and forcefield simulation softwares.

DFTSimulationSoftware
type: Class
example: VASP, Quantum ESPRESSO, NWChem
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: DFT-based simulation software.

DFTComputation
type: Class
EMMO 967080e5 2f42 4eb2 a3a9 c58143e835f9: A computation that solves the Kohn-Sham equation (using DFT).

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.

KohnShamEquation
type: Class
subclass of: Restriction
comment: This is the equation that is solved with density functional theory.
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.

SchrodingerEquation
type: Class
subclass of: Restriction
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

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

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
subclass of: Restriction
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.

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