Visual revelations from silicon ab initio calculations

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.<>