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).
SINTEF
Francesca L. Bleken
Jesper Friis
EMMC ASBL
Atomistic
Contacts: Jesper Friis SINTEF email: jesper.friis@sintef.no Francesca L. Bleken SINTEF email: francesca.l.bleken@sintef.no
The EMMO requires FaCT++ reasoner plugin in order to visualize allinferences and class hierarchy (ctrl+R hotkey in Protege).
This ontology is generated with data from the ASE Python package.
Physical dimensionality of charge density.
ChargeDensityDimension
An efficient computional method for solving the many-electron (time-independent) Schrödinger equation.
DensityFunctionalTheory
The Schrödinger equation for a fictious "Kohn-Sham" system of non-interacting electrons that generates the same charge density as the real interacting system.
This is the equation that is solved with density functional theory.
KohnShamEquation
TimeDependentSchrödingerEquation
The full time-dependent Schrödinger equation.
TimeDependentSchrodingerEquation
A mathematical operator with a physical interpretation.
PhysicalOperator
An operator corresponding to the sum of the kinetic energies plus the potential energies for all the particles in the system.
Hamiltonian
Relates a mathematical (or physical) operator to its eigenvalue.
hasEigenvalue
Electric charge per volume.
ChargeDensity
TimeIndependentSchrödingerEquation
If the external potential does not depende on time, the Schrödinger equation can be reduced to this time-independent form.
TimeIndependentSchrodingerEquation
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.
WaveFunction
SchrödingerEquation
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.
SchrodingerEquation