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Visual Revelations from Silicon Ab Initio Calculations
July/August 1992 (vol. 12 no. 4)
pp. 46-48, 52-53

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.

1. R.H. Wolfe, M. Needels, and J.D. Joannopoulos, "The Electronic Structure of Oxygen in Silicon as Revealed by Volume Visualization of Ab Initio Calculations,"Proc. Visualization 91, IEEE CS Press, Los Alamitos, Calif., 1991, pp. 109-115.
2. D.S. Goodsell, S. Mian, and A. J. Olson, "Rendering of Volumetric Data in Molecular Systems,"J. Molecular Gmphics, Vol. 7, No. 1, Mar. 1989, pp. 41-47.
3. R. Car and M. Parrinello, "Unified Approach for Molecular Dynamics and Density Functional Theory,"Physical Rev. Letters, Vol. 55, No. 22, Nov. 1985, pp. 2,471-2,474.
4. M. Needels et al., "Oxygen Complexes in Silicon,"Physical Rev. B, Vol. 43, No. 5, Feb. 1991, pp. 4,208-4,215.
5. M.P. Teter, M. Payne, and D. Allan, "Solution of Schroedinger's Equation for Large Systems,"Physical Rev. B, Vol. 40, No. 18, Dec. 1989, pp. 12,255-12,263.
6. T. Arias, M. Payne, and J. D. Joannopoulos, "Ab Initio Molecular Dynamics Techniques Extended to Large Length Scale Systems,"Physical Rev. B, Vol. 45, No. 4, Jan. 1992, pp. 1,538-1,549.
7. E.J. Farrell and Z.D. Christidis, "Three-Dimensional Visualization and Display Technologies,"Proc. SPIE, Vol. 1083, Soc. of Photooptical Instrumentation Engineers, Bellingham, Wash., 1989, pp. 153-160.
8. T. Porter and T. Duff, "Compositing Digital Images,"Computer Graphics, Vol. 18, No. 3, July 1984, pp. 253-259.
9. G. Russell and R.B. Miles, "Display and Perception of 3-D Space-Fill ing Data,"Applied Optics, Vol. 26, No. 6, Mar. 1987, pp. 973-982.
10. P. Sabella, "A Rendering Algorithm for Visualizing 3D Scalar Fields,"Computer Graphics(Proc. Siggraph 88), Vol. 22, No. 4, 1988, pp. 51-58.
11. M. Needels et al., "The Enchanting Properties of Oxygen Atoms in Silicon,"Materials Research Soc. Symp. Proc., Vol. 209, Materials Research Society, Pittsburgh, Pa., 1991, pp. 103-117. (Oral presentation included stereoscopic color slides.)
12. J.D. Joannopoulos, "Predicting the Structure of Solids,"Bull. Am. Phrsical Soc., Vol. 36, No. 6, June 1991, p. 1,778 (abstract).

Citation:
Robert H. Wolfe, Mark Needels, Tomas Arias, John D. Joannopoulos, "Visual Revelations from Silicon Ab Initio Calculations," IEEE Computer Graphics and Applications, vol. 12, no. 4, pp. 46-48, 52-53, July-Aug. 1992, doi:10.1109/38.144826
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