We perform fundamental and applied research under the general theme of computability in problems that relate to mechanics, physics, chemistry, materials, and electronics. The topics are “multiscale” in nature and cut across many different academic disciplines.

Applied Machine Learning for Discovery & Invention

In this work, we seek true prediction of complex energetic properties of molecular solids as a function of information generally known about the structure and chemical makeup of the material.  The approach employs computer-based learning techniques to establish novel feature-target relationships and enable very rapid estimates of highly nondeterministic properties.

Phononics & Phonon Engineering

At small scales in solids, non-electrical thermal energy is carried by phonons. Phonons are the coordinated multifrequency vibrations and waves in condensed matter. They are fundamental to many technologies, yet there is much that we still do not understand, and much more to learn(!), to be able to engineer them.  This work seeks to uncover and understand basic behavior of phonons particularly in engineered devices and unconventional materials.

Extremely Deformed Electronic and Thermal Devices

Materials can have a physical, chemical, and/or mechanical function.  What happens to that functionality when the material is subjected to extensive, potentially damaging, deformations?  Will the semiconductor still be a semiconductor?  Will heat or energy move through the material in the same way?  In this work, we are performing highly accurate electronic and phononic calculations to determine properties of materials that experience extensive and profound mechanical deformations.

Defect Phonons

This project develops new theoretical methods for determining the effect of defects on lattice properties. In particular, we examine computationally-feasible calculation approaches to determine phonon signatures of realistic defect structures.  Those signatures will one day provide capabilities to detect, identify and engineer defects in many different classes of materials.