PolarizationOrbital¶
- class PolarizationOrbital(base_orbital)¶
Class for representing the polarization of a confined orbital.
- Parameters:
base_orbital (
ConfinedOrbital
) – The confined orbital from which the polarization orbital should be determined.
- angularMomentum()¶
- Returns:
The angular momentum.
- Return type:
int
- baseOrbital()¶
- Returns:
The confined orbital used for generating the polarization orbital.
- Return type:
- uniqueString()¶
Return a unique string representing the state of the object.
Usage Examples¶
Define a BasisSet for hydrogen:
hydrogen_1s = ConfinedOrbital(
principal_quantum_number=1,
angular_momentum=0,
radial_cutoff_radius=5.28603678847*Bohr,
confinement_start_radius=0.8 * 5.28603678847*Bohr,
additional_charge=0.0,
confinement_strength=20.000*Hartree*Bohr,
radial_step_size=0.001*Bohr,
)
hydrogen_1s_polarization = PolarizationOrbital(hydrogen_1s)
my_hydrogen_basis = BasisSet(
element=Hydrogen,
orbitals=[hydrogen_1s, hydrogen_1s_polarization],
occupations=[1.0 ,0.0],
pseudopotential=NormConservingPseudoPotential('normconserving/H.LDAPZ.zip'),
)
Notes¶
The polarization orbital is generated by perturbing the base_orbital
(\(\phi_{l}^\text{base}\) ) by an electric field \(E\) pointing in the z-direction:
The perturbed orbital, \(\delta \phi\), is calculated by first order perturbation theory and has angular momentum \(l+1\). The polarization orbital is constructed from \(\delta \phi\).
Further information about the basis functions can be found in LCAO basis set.