Pseudo Pair Potential Between Protons in Dense Hydrogen from First-Principles

Published: 12 May 2022| Version 1 | DOI: 10.17632/rdgr2yh65v.1
Robbie Robinson,


The data contained herein supports the article of the same name. There are relevant data sets. R_1, R_2, R_3, and R_4. Each of these correspond to a specific density (respectively) r_s = 1.185, 1.205, 1.225, and 1.245. Each data set will contain the following data groups and their inputs generated from: density functional theory (DFT) calculations using the Plane Wave Self-Consistent Field (PWscf), molecular dynamics (MD) calculations, and potential calculations and statistics using potfit. In addition, data for tables that were not calculated using the above methods are provided and labeled properly.


Steps to reproduce

Steps to reproduce The average pressures for each density configuration were calculated using the stress tensor matrix average over all configurations in the production step of the MD data.


Washington State University


Density Functional Theory, Molecular Dynamics, Fitting Curve