Research Interests

Generally, non-relativistic quantum mechanics applied to chemical relevant problems. Electronic Structure Theory: Coupled-Cluster Theory, Density Functional Theory, Density Matrix Functional Theory. New approaches to multiscale modeling of complex systems.

I am currently working on implementing a program based on Dr. William Miller's so-called quantum instaton approximation to calculate rate constants of (very) simple reactions. The approximation is based on using a Path Integral Monte Carlo random walk to calculate the expectation value of the quantum Boltzmann operator across the transition state (saddle point) of a high-dimensional potential energy surface. Our approach is to calculate the potential energy surface on-the-fly using a well-trained semi-empirical Hamiltonian, rather than a previously calculated and parameterized potential energy surface (which becomes unfeasible for systems beyond a few atoms). If successful, this method could become a useful tool for multiscale simulations.

I am also dabbling in density matrices (which fascinate me...though I am not sure I completely understand them as of yet), general approaches to multiscale simulation, and trying to learn as much physics as I can on the side.