Mark Needels

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The use of volumetric rendering for interpreting the computed electronic structure of solids is discussed. The structure, manifested as an atomic-scale 3-D electronic charge density, is computed from a pure mathematical model. The mathematical technique represents a class of ab initio computations that predict the atomic structure by solving the equations(More)
We apply volumetric rendering to the interpretation of atomic-scale data generated from quantum molecular dynamics computations. In particular, we examine silicon computations, and we discover that volumetric visualization of the computed 3D electronic charge density is a valuable tool for identifying defect states in silicon lattices in which oxygen atoms(More)
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