Hi everyone,
I'm currently exploring the real-space scattering state probability densities across a series of systems that share identical atomic configurations in the leads and an equal number of atoms in the central cell, albeit with varied positions. Each system is accompanied by its respective ScatteringStates.mat file, containing the real-space projections of the scattering state wavefunctions.
Upon analysis, I've noticed discrepancies in the sums of norm-squares across different scattering states within each system, as well as variations in these sums between different systems, despite maintaining an equivalent number of electrons in the central cell. To illustrate this issue, I've provided screenshots depicting the sums of norm-squares for two such systems:
In my investigation, I'm curious if the NanoDCAL code incorporates any normalization procedures for these real-space wavefunctions relative to certain properties of the system. Ultimately, I aim to leverage these real-space projections to construct a local density of scattering states.
On a technical note, I'm utilizing the h5py library in Python to access the .mat files and employing NumPy for the summation over norm-squares.
Any insights or suggestions on how to address this discrepancy would be greatly appreciated.
Thank you,
Matthew
