Extraction of High Quality Potential Surfaces from Laboratory Data

摘要

This AASERT project has explored the capability of a new tracking-based algorithmfor extracting high quality potential surfaces from time-dependent laboratory data. The algorithm is based on a special inversion technique for tracking the temporal data as a means to extract its underlying potential surface information. The basic concepts for the algorithm have now been developed and successfully tested in several simulations. An attractive feature of the algorithm is its parallel structure with quantum mechanical control techniques, thus ultimately opening up the prospect of combining control and inversion of molecular dynamics into a single cooperative laboratory-based venture.