ITR: Fast Molecular Dynamics and High-Dimensional Interpolation

纽约大学柯朗研究所的Bastain Braams和埃默里大学的Joel Bowman通过理论化学和数学之间的合作努力中的信息技术研究计划得到化学部的支持。 他们将开发和应用动态，高维插值和近似方法，结合稀疏网格降维方法，第一原理分子动力学计算。 指导该项目的应用来自化学动力学和反应动力学，特别是燃烧。 正在开发的方法和代码将在量子化学和高维函数拟合和优化中具有广泛的适用性。本项目解决了科学计算中具有挑战性和多方面的问题，并结合了数值分析和计算化学的研究和研究培训。 本文开发的计算机代码将对计算科学的其他领域有用，并将被编写和记录以供广泛传播。

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.