Spin–orbit-coupled quantum transport with optimised Gaussian-type orbital basis sets: Application to molecular junctions and topological materials

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When another data point is inserted and the Voronoi diagram reconstructed, the newly created region displaces the area that once belonged to the old regions. Those points whose regions were displaced are considered natural neighbours to the new point. The weight of each natural neighbour is given by the area taken from the total area occupied by the new region. In 3D, we measure polyhedral volumes instead of areas.

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