Coding

I’m very interested in turning mathematical models into working code and evaluating the output. From my earliest project modeling a classical hydrogen atom in a circularly-polarized electric field to my most recent work investigating quantum Monte Carlo simulation of electrons in platinum molecules, I want to see what we can calculate and understand what it means.

The biggest coding project I have worked on was implementing interfaces in the CHAMP quantum Monte Carlo code to various spline libraries. It was a challenge for me since I had never coded in FORTRAN before. In the process, I wrote my first FORTRAN module from scratch.

I’ve also enjoyed working with the Quantum ESPRESSO package. A few years back I added two new exchange-correlation functionals to its native exchange-correlation functional library and a subroutine to calculate the vibrational contributions to the dielectric permittivity of the material to its phonon post-processing code, dynmat.

Running across multiple architectural platforms for my work has led me to develop numerous Bash scripts to process data. More recently, I have been collaborating with a beginning coder to add new functionality the Python-based analsyis tool, qmca, developed for the QMCPACK quantum Monte Carlo code. These and a few of my other recent endeavors are visible on my github page.