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NeutralAtom |  |
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| EquivalentBulk | ElectrodeConstraint.DensityMatrix |
NeutralAtom — Class for representing a neutral atom initial density matrix for Device simulations.
Constructor for Device Simulations with a neutral atom density matrix.
Length over which the atoms in the electrode copy within the central region will be initialized with a linear combination of the converged density matrix of the electrodes and the equivalent bulk density matrix. The weight of the electrode density matrix is 1 at the boundary and 0 at the distance electrode_constraint length from the boundary.
Type: PhysicalQuantity with a length unit.
Default:
0.0*Angstrom
A NeutralAtom object provides the following methods:
This object supports cloning. See the section called “Cloning of ATK Python objects”.
electrodeConstraintLength(): Return the electrode constraint length.
Setup a non-self-consistent calculation with a neutral atom initial density.
device_algorithm_parameters = DeviceAlgorithmParameters(
initial_density_type = Neutral(electrode_constraint_length = 0.*Ang))
calculator = DeviceHuckelCalculator(
device_algorithm_parameters = device_algorithm_parameters,
iteration_control_parameters = NonSelfconsistent,
)
The NeutralAtom initial density type, corresponds to an initial density consisting of a superposition of atomic-like charge densities, constructed by occupying the basis orbital corresponding to the occupations of the atomic wave functions
If the electrode_constraint_length is longer than the length
of the electrode, still only the electrode copy atoms within the central region will
be affected. However, the weighting of the electrode density matrix will be
larger. For instance, if electrode_constraint_length is infinite, the initial
density matrix of the electrode copy atoms in the central region will be the
electrode density matrix.
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| EquivalentBulk |
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ElectrodeConstraint.DensityMatrix |