Simulation of Devices with Molecular Potentials

摘要

The objectives of this project were to (1) develop optimization methodology for generating the coordinate space trajectories of molecules that are undergoing conformational transformations as a result of light-induced excitations and subsequent relaxation processes and (2) develop the principal investigator's Wigner-Poisson code and extend that code to deal with longer devices and more complex barrier profiles. Over the course of the project we have produced a code for (1) using sparse interpolation and applied that code to several molecules. We have a new C++ code for (2) and have used that code for grid refinement, discretization, stability, and bifurcation studies.