
This Article  
 
Share  
Bibliographic References  
Add to:  
Digg Furl Spurl Blink Simpy Del.icio.us Y!MyWeb  
Search  
 
ASCII Text  x  
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. 4648, 5253, July/August, 1992.  
BibTex  x  
@article{ 10.1109/38.144826, author = {Robert H. Wolfe and Mark Needels and Tomas Arias and John D. Joannopoulos}, title = {Visual Revelations from Silicon Ab Initio Calculations}, journal ={IEEE Computer Graphics and Applications}, volume = {12}, number = {4}, issn = {02721716}, year = {1992}, pages = {4648, 5253}, doi = {http://doi.ieeecomputersociety.org/10.1109/38.144826}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, }  
RefWorks Procite/RefMan/Endnote  x  
TY  MGZN JO  IEEE Computer Graphics and Applications TI  Visual Revelations from Silicon Ab Initio Calculations IS  4 SN  02721716 SP46 EP48, 5253 EPD  4648, 5253 A1  Robert H. Wolfe, A1  Mark Needels, A1  Tomas Arias, A1  John D. Joannopoulos, PY  1992 VL  12 JA  IEEE Computer Graphics and Applications ER   
The use of volumetric rendering for interpreting the computed electronic structure of solids is discussed. The structure, manifested as an atomicscale 3D 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 roomtemperature 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. 109115.
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. 4147.
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. 2,4712,474.
4. M. Needels et al., "Oxygen Complexes in Silicon,"Physical Rev. B, Vol. 43, No. 5, Feb. 1991, pp. 4,2084,215.
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. 12,25512,263.
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. 1,5381,549.
7. E.J. Farrell and Z.D. Christidis, "ThreeDimensional Visualization and Display Technologies,"Proc. SPIE, Vol. 1083, Soc. of Photooptical Instrumentation Engineers, Bellingham, Wash., 1989, pp. 153160.
8. T. Porter and T. Duff, "Compositing Digital Images,"Computer Graphics, Vol. 18, No. 3, July 1984, pp. 253259.
9. G. Russell and R.B. Miles, "Display and Perception of 3D SpaceFill ing Data,"Applied Optics, Vol. 26, No. 6, Mar. 1987, pp. 973982.
10. P. Sabella, "A Rendering Algorithm for Visualizing 3D Scalar Fields,"Computer Graphics(Proc. Siggraph 88), Vol. 22, No. 4, 1988, pp. 5158.
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. 103117. (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).