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Colloquim, "Atomistic Visualization", Dr. Dipesh Bhattarai
Abstract
In this talk, Dr. Bhattarai will present his work on atomistic visualization. It integrates interactive visualization with analytical techniques to enable exploration of the atomic structures. Time-varying three-dimensional scattered positional data representing snapshots of atomic configurations produced by molecular dynamics simulations are not illuminating by themselves; gaining insight into them poses a tremendous challenge mainly because of their multivariate, stochastic and temporal nature. In order to take the advantage of maximal information offered by these datasets, we develop a scheme integrating various analysis and rendering techniques together to support interactive visualization of the dataset. Additional data produced by the analytical techniques during runtime represent the system at different length and time scales. Such multi scale representation of the system allows for exploration of complicated structures. In particular, the radial distribution functions, coordination environments, clusters and rings represent average, short-range and medium-range structures respectively and are visualized to understand the structural behavior of the system. Mixing multiple coordination environments allows for comparative investigation of the local structures formed by different types of atoms. Also, displacement data and covariance matrices are explored to understand the dynamical behavior. Spatial and temporal information are also combined to look at average structural behavior at different temporal windows. Such combination has potential to be a very powerful tool for structural exploration. Our latest paper shows one application of such an approach. We use dataset from first-principles molecular dynamics simulation of liquid mineral systems to justify the effectiveness and usefulness of the scheme.
DATE: FRIDAY, OCTOBER 9, 2009
TIME: 11:00 A.M. - 12:00 NOON
LOCATION: ACTR AUDITORIUM, ROOM 112
Biography
Dr. Bhattarai received his Ph.D. from Louisiana State University in 2008. He is now a research scientist at LITE. His major research area is scientific visualization, atomistic visualization, to be more specific.
