delton137

delton137.github.io

Dan Elton's website source

epsilon_omega

MATLAB scripts to calculate correlation function from dipole moment vs time data, calculate frequency dependent dielectric function and produce a bunch of plots

epskw

Molecular dynamics trajectory analysis code to calculate the nonlocal longitudinal and transverse dielectric susceptibilities [chi(k, omega)], dielectric function [eps(k, omega)] and distance dependent decompositions.

LSTM_time_series_extrapolation

Machine-Learning-Energetic-Molecules-Notebooks

Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"

mmltoolkit

Molecular machine learning toolkit

PhononSED

Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors

PIMD-F90

RDF

code to compute radial distribution functions (RDFs) as well as a variety of 1D and 2D angular correlation functions for water. It can read .xyz and .xtc. To compile you need the xtc library libxdrf.a

spectrumfitter

Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions

delton137/epsilon_omega

MATLAB scripts to calculate correlation function from dipole moment vs time data, calculate frequency dependent dielectric function and produce a bunch of plots

delton137/RDF

code to compute radial distribution functions (RDFs) as well as a variety of 1D and 2D angular correlation functions for water. It can read .xyz and .xtc. To compile you need the xtc library libxdrf.a

delton137/pypep

A python version of propep

delton137/Breit_Rabi_Zeeman_Plotter

Code I wrote in 2012 for a physics graduate lab which I was requested to make publically available. It plots the Breit-Rabi equation to show the Zeeman splitting for Rb-87 or Rb-85

delton137/parallelization

Codes I wrote to test basic OMP and MPI parallelization commands & techniques