Theory of high pressure hydrogen, made simple / AIRAPT 2015 data

Abstract

We report molecular dynamics calculations for Phase I of hydrogen which show that all the phase transitions can be understood in a classical model with simple treatment of exchange-correlation. We present code for a simple thermodynamic model of high pressure hydrogen which allows us to discuss the thermodynamics of the phase boundaries of Phase I. - This dataset includes code for extracting figures/movies in xyz format, phase diagram code in octave. The work was undertaken at the ARCHER facility at the University of Edinburgh.