ERICAs: Enabling insights into ab initio Molecular Dynamics simulations

Kyle Wm. Hall,Edelsys Codorniu-Hernández,Peter G. Kusalik,Sheelagh Carpendale

IEEE Pacific Visualization Symposium（2015）

Cited 1|Views34

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Abstract

We present Electronic & Radially-focused Instantaneous Coordinate Animations (ERICAs) as a visualization approach to represent the time evolution of the electronic structure data and nuclear coordinates resulting from ab initio Molecular Dynamics (AIMD) simulations. We developed ERICAs in order to enable chemists to analyze AIMD simulations of the interactions between two hydroxyl radicals in water. Consequently, we illustrate ERICAs using these simulations, and discuss how ERICAs can be generalized to other AIMD simulations. By using ERICAs, chemists have gained new insights into hydroxyl radical chemistry.

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Key words

chemistry computing,computer animation,data visualisation,molecular dynamics method,molecular electronic states,oxygen compounds,AIMD simulations,ERICA,Electronic-and-Radially-focused Instantaneous Coordinate Animations,ab-initio molecular dynamics simulations,electronic structure data,hydroxyl radical chemistry,nuclear coordinates,visualization approach

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