Issue No. 04 - July (1992 vol. 12)

ISSN: 0272-1716

pp: 46-48, 52-53

DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/38.144826

ABSTRACT

<p>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.</p>

INDEX TERMS

CITATION

Mark Needels, Robert H. Wolfe, Tomas Arias, John D. Joannopoulos, "Visual Revelations from Silicon Ab Initio Calculations",

*IEEE Computer Graphics and Applications*, vol. 12, no. , pp. 46-48, 52-53, July 1992, doi:10.1109/38.144826SEARCH