Theory of high pressure hydrogen, made simple / AIRAPT 2015 data
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资源简介：
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.
创建时间：
2015-12-01
