Software

I have released several software packages from my Ph.D. research on my Github account. These are all licensed with the MIT open source license:

spectrumfitter 

A Python package for fitting dielectric or infrared spectra with an arbitrary number of Debye, damped oscillator, and other lineshape functions.

epskw

Fortran-90 and Matlab codes for computing the nonlocal dielectric susceptibilities of molecular liquids from molecular dynamics trajectory files. These codes can be used to analyze any molecular liquid and reads either .xyz or compressed .xtc molecular dynamics trajectory files. It can also compute distance-decomposed dielectric spectra.

PIMD-F90

A  custom path integral molecular dynamics (PIMD) code written in Fortran-90 for studying nuclear quantum effects in water. The code performs classical molecular dynamics or links to SIESTA DFT package.