Simulations of Light-Induced Molecular Transformations in Multiple Dimensions with Incremental Sparse Surrogates

Abstract

Simulations of light-induced molecular conformational transformations have traditionally been limited to a single degree of freedom because of the complexity of potential energy calculations. We propose a method of simulation that incrementally builds a surrogate for the potential energy function by computing gridpoints in parallel. We incorporate Smolyak's algorithm for sparse interpolation as the energy surrogates since it keeps the number of gridpoints at a manageable number. Our multi-dimensional algorithm is applied to the molecule 2-butene whose transition path is well known.