ITR: Fast Molecular Dynamics and High-Dimensional Interpolation

Emory University, Atlanta GA

Investigators

Abstract

Bastain Braams of the Courant Institute at NYU and Joel Bowman of Emory University are supported by the Chemistry Division through the Information Technology Research program in a collaborative effort between theoretical chemistry and mathematics. They will develop and apply dynamic, high-dimensional interpolation and approximation methods, combined with a sparse grid dimension reduction approach, to first-principles molecular dynamics calculations. Applications guiding the project come from chemical kinetics and reaction dynamics, and especially combustion. The methods and codes under development will have broad applicability in quantum chemistry and in high-dimensional function fitting and optimization. This project addresses a challenging and multi-faceted problem in scientifc computing, and combines research and research training in numerical analysis and computational chemistry. The computer codes developed herein will be useful to other areas of computational science, and will be written and documented for wide dissemination.