Rendering volumetric data in molecular systems
Journal of Molecular Graphics
A rendering algorithm for visualizing 3D scalar fields
SIGGRAPH '88 Proceedings of the 15th annual conference on Computer graphics and interactive techniques
SIGGRAPH '84 Proceedings of the 11th annual conference on Computer graphics and interactive techniques
VIS '91 Proceedings of the 2nd conference on Visualization '91
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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 of quantum mechanics, wherein all configuration parameters except the atomic number are under the analyst's control. Some physics aspects of electronic structure of solids are reviewed. The use of this visualization technique to interpret the computations for silicon with an oxygen impurity and for room-temperature silicon is described.