NRLHamiltonianParametrization¶
- class NRLHamiltonianParametrization(parameters)¶
Class representing the Hamiltonian parametrization for the Navy Research Laboratory Tight-Binding model.
- Parameters:
parameters (
NRLTightBindingParameters
) – An object describing the parameters used for the in the NRL model.
- basisSet()¶
Returns the Slater-Koster basis set used to construct the environmental independent component of the Hamiltonian and Overlap.
- Returns:
The Slater-Koster basis set.
- Return type:
- pairPotentials()¶
Return the pair potentials. If no pair potentials are available, it returns
None
.- Returns:
The pair potentials.
- Return type:
- parameters()¶
- Returns:
A dictionary with all the numerical parameters.
- Return type:
dict
- usingOrthogonalBasis()¶
Routine for determining if the Hamiltonian parametrization is using an orthogonal basis set.
- Returns:
True if the basis is orthogonal, False otherwise.
- Return type:
bool
Usage Examples¶
The following example demonstrates some of the different parameters available for a NRL Hamiltonian parametrization.
# Create a NRL Hamiltonian parametrization with the sp
# parameters for Silicon.
hamiltonian_parametrization = NRLHamiltonianParametrization(
parameters=NRLParameters.Si_sp)
# NRL parametrization with the parameters for Carbon.
hamiltonian_parametrization = NRLHamiltonianParametrization(
parameters=NRLParameters.C)
# Set up a semi-empirical calculator with the NRL parametrization.
calculator = SemiEmpiricalCalculator(
hamiltonian_parametrization=hamiltonian_parametrization)
Notes¶
The Naval Research Laboratory tight-binding (NRL-TB) method uses distance- and environment-dependent Slater-Koster parameters to provide transferability between different atomic and molecular structures. The NRL parametrization is thoroughly described in [1]. The Slater-Koster model, which the NRL parametrization is based on, is described in Background information.
The available NRL parameter sets in QuantumATK can be found in the following table: NRL style parameters for electronic structure and total energy calculations.