Acquisition of Semi-Immersive Virtual Reality Instrumentation for Multi-Scale Materials Research and Education

'Semi-immersive' data-visualization technology - steroscopic projection to achieve the perception that the viewer is walking through the data - will be acquired under this grant. The instrumentation will provide rapid steroscopic virtual-reality exploration of computed data that have several extremely demanding properties: a) high volumes, b) multiple length and/or time scales, and c) complicated materials systems as their source. The major advance expected from this instrumentation is qualitative improvement in our ability to identify and quantify phenomena and mechanisms that are linked across those scales in intricate, non-intuitive ways.

Five major projects, three related to NSF-funded KDI effort on 'Multi-scale Simulation including Chemical Reactivity in Materials Behavior through Integrated Computational Heirachies,' will be the primary users. Projects include atomic-level-simulations with millions of atoms and detailed electronic structure energetics, development of those energetics from first-principles calculations on complicated materials systems in low-symmetry geometries, as well as structure, dynamics, and response of both of semi-conductor and biomaterial systems.

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Planned educational uses include major enhancement of recently initiated courses in

Simulations and Modeling and in Parallel Programming. Other instructional uses are to support student projects (graduate and undergraduate) in the Quantum Visualization Studio, incorporation in the new KDI seminary, and training of graduate students and post-doctorals for research.

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