• What is Nanostructure Modeling?
• Why is Nanostructure Modeling Important?
• Why Visualize Nanostructures?
• How is the Visualization Realized?
• Links
• Credits
• Animations and Images
• Impact

Nanostructure modeling is the computation of the positions and orbitals of atoms in arbitrary nanostructures.

Accurate atomic-scale quantum theory of nanostructures and nanosystems fabricated from nanostructures enables precision metrology of these nanosystems and provides the predictive, precision modeling tools needed for engineering these systems for applications including advanced semiconductor lasers and detectors, single photon sources and detectors, biosensors, and nanoarchitectures for quantum coherent technologies such as quantum computing. The tight-binding model based upon the Linear Combination of Atomic Orbitals (LCAO) method provides an accurate atomistic theory for nanostructures.

The visualizations are studied interactively in the NIST immersive environment. This provides a detailed view of the structures and the atomic scale variation of the calculated nanostructure properties.

The parallel code outputs the positions of the atoms and the orbitals. This information is converted to objects via the glyph toolbox. These objects are then transformed to the savg format and read into OpenGL Performer[tm] for display.

	The Visible Quantum Dot
	Parallelization of Nanostructure Modeling

	Parallel Algorithms and Implementation: James S. Sims , Howard K. Hung , Julien Franiatte
	Collaborating Scientist: Garnett Bryant
	Visualization: Steven G. Satterfield , Adele Peskin , Julien Franiatte
	Group Leader: Judith E. Terrill

Figure 1: Atoms (top) with Orbitals (bottom).

Figure 2: Concentric spheres.

Figure 3: Pyramid.

Figure 4: Movie exploring structure of atoms with orbitals.

Quicktime (96 MB)

Papers/Presentations James S. Sims, W. L. George , Terrence J. Griffin , John G. Hagedorn, Howard K. Hung, John T. Kelso, Marc Olano, Adele P. Peskin, Steven G. Satterfield, Judith E. Terrill, Garnett W. Bryant and Jose G. Diaz, Accelerating Scientific Discovery Through Computation and Visualization III. Tight-Binding Wave Functions for Quantum Dots, NIST Journal of Research, 113 (3) , May-June, 2008, pp. 131-142. Links:  pdf and pdf. James S. Sims, William L. George, Steven G. Satterfield, Howard K. Hung, John G. Hagedorn, Peter M. Ketcham, Terence J. Griffin, Stanley A. Hagstrom, Julien C. Franiatte, Garnett W. Bryant, W. Jaskolski, Nicos S. Martys, Charles E. Bouldin, Vernon Simmons, Olivier P. Nicolas, James A. Warren, Barbara A. am Ende, John E. Koontz, B. James Filla, Vital G. Pourprix, Stefanie R. Copley, Robert B. Bohn, Adele P. Peskin, Yolanda M. Parker and Judith E. Devaney, Accelerating Scientific Discovery Through Computation and Visualization II, NIST Journal of Research, 107 (3) , May-June, 2002, pp. 223-245. Links:  postscript and pdf. Julien C. Franiatte, Steven G. Satterfield, Garnett W. Bryant and Judith E. Devaney, Parallelization and Visualization of Computational Nanotechnology LCAO Method delivered at Nanotechnology at the Interface of Information Technology, New Orleans, LA, February 7-9, 2002. Links:  pdf and pdf. Garnett W. Bryant, J. Aizpurua, Rui-Hui Xie, Julien C. Franiatte, Judith E. Devaney, W. Jaskolski, M. Zielinski, S. Lee, J. Kim, L. Jonsson and J. W. Wilkins, Designing the Nanoworld: Atomic Scale Simulations of Nanostructures and Nanodevices delivered at NIST Nanotechnology Open House, Gaithersburg, MD, June 20, 2002. Julien C. Franiatte, Judith E. Devaney, Garnett W. Bryant, Steven G. Satterfield and William L. George, Building Nanostructures Interactively in an Immersive Visualization Environment delivered at NIST Nanotechnology Open House, Gaithersburg, MD, June 20, 2002.