Sparse interpolatory reduced-order models for simulation of light-induced molecular transformations

Abstract

We describe a method for using interpolatory models to accurately and efficiently simulate molecular excitation and relaxation. We use sparse interpolation for efficiency and local error estimation and control for robustness and accuracy.

Keywords:

• sparse interpolation
• molecular dynamics
• error estimation and control

AMS Subject Classification:

• 65K10
• 65L05
• 81V55

Acknowledgements

One of the authors (C.T.K.) spoke about this work at the 8th International Conference on Numerical Optimization and Numerical Linear Algebra, held in Xiamen, China, in November of 2011. The author is very grateful to the organizers of that conference for their hospitality. This work has been partially supported by National Science Foundation Grant CDI-0941253 and Army Research Office Grants W911NF-07-1-0112 and W911NF-11-1-0367.