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Computational Nanoscience: Theory, Modeling and Simulation


Theory, modeling, and simulation play a seminal and prominent role in nanoscience.   In fact, simulation has been described as the third pillar of scientific discovery that bridges the gap between experimental measurements and pure theoretical predictions.  At Vanderbilt we develop and use tools at the forefront of nanoscale modeling---from density functional theory to finite elements, from molecular dynamics to Monte Carlo.  And we use these tools to design new materials for energy conversion, improve the efficiency of nanostructured electronic devices, and study the interactions of biological materials at nano-interfaces for ground breaking new medical therapies.  At Vanderbilt we are using the advances in computer technologies to provide solutions to todays problems. 

Core Faculty

Peter Cummings
Shihong Lin
Clare McCabe

Sokrates Pantelides
Ron Schrimpf
Kalman Varga
Greg Walker