SlaterKosterOnsiteParameters¶
- class SlaterKosterOnsiteParameters(element, angular_momenta, occupations=None, filling_method=None, ionization_potential=None, onsite_hartree_shift=None, onsite_spin_split=None, onsite_spin_orbit_split=None, number_of_valence_electrons=None, vacuum_level=None)¶
Class for representing the parameters that determine the onsite parameters of a Slater-Koster basis.
- Parameters:
element (
PeriodicTableElement
) – The element associated with the basis set.angular_momenta (list of int) – The angular momentum of each subshell as a list of positive integers with one entry for each subshell.
occupations (list of float) – The initial occupation of each subshell as a list of positive floats with one entry for each subshell. Either this, or
number_of_valence_electrons
must be given.filling_method (
SphericalSymmetric
|Anisotropic
) – The method used for setting up the initial occupation. Default:SphericalSymmetric
ionization_potential (PhysicalQuantity of type energy) – The ionization potential with one entry for each subshell. Default: Must be given.
onsite_hartree_shift (PhysicalQuantity of type energy) – The on-site Hartree shift with one entry for each subshell. Default: Must be given.
onsite_spin_split (PhysicalQuantity of type energy) – The on-site spin-split values of each orbital (subshell) pair. This should be a square matrix of size n where n is the number of subshells. Default: No splitting
onsite_spin_orbit_split (PhysicalQuantity of type energy) – The on-site spin-orbit split with one entry for each subshell. Default: No splitting
number_of_valence_electrons (int) – The number of valence electrons used to determine the neutral state. Must be non-negative. Either this, or
occupations
must be given.vacuum_level (PhysicalQuantity of type energy) – The energy shift of the vacuum level. Default:
0.0 * Hartree
- angularMomenta()¶
- Returns:
The angular momentum of each subshell.
- Return type:
list of int
- element()¶
- Returns:
The element of the basis set.
- Return type:
- fillingMethod()¶
- Returns:
The method used for setting up the initial occupation.
- Return type:
SphericalSymmetric
|Anisotropic
- ionizationPotential()¶
- Returns:
The ionization potential of each subshell in the basis set.
- Return type:
PhysicalQuantity of type energy
- numberOfValenceElectrons()¶
- Returns:
The sum of the occupations.
- Return type:
float
- occupations()¶
- Returns:
The occupations associated with the orbitals.
- Return type:
list of float
- onsiteHartreeShift()¶
- Returns:
The on-site Hartree shift of each subshell in the basis set.
- Return type:
PhysicalQuantity of type energy
- onsiteSpinOrbitSplit()¶
- Returns:
The on-site spin-orbit split of each subshell in the basis set.
- Return type:
PhysicalQuantity of type energy
- onsiteSpinSplit()¶
- Returns:
The on-site spin-split values of each subshell in the basis set.
- Return type:
PhysicalQuantity of type energy
- uniqueString()¶
Return a unique string representing the state of the object.
- vacuumLevel()¶
- Returns:
The energy shift of the vacuum level.
- Return type:
PhysicalQuantity of type energy
Usage Examples¶
Define the onsite parameters for an sps* tight-binding model of silicon.
si_onsite = SlaterKosterOnsiteParameters(
element = Silicon,
angular_momenta=[0,1,0],
occupations=[2,2,0],
ionization_potential=[-4.545, 1.715, 6.6850]*eV,
onsite_hartree_shift=0.0*eV)
Notes¶
The SlaterKosterOnsiteParameters is used to define the onsite parameters in a SlaterKosterTable.