Data for: Energy conservation and pressure relaxation in an extended two-temperature model for copper with an electron temperature-dependent interaction potential

In each folder, the respective data as well as analysis and visualization scripts written in Python are given. ANATE_200ps.zip: MD data of a 200 ps simulation using an electron temperature-dependent potential and energy conservation ANATE_5ps.zip: MD data of a 5 ps simulation using an electron temperature-dependent potential and energy conservation ANAT_200ps.zip: MD data of a 200 ps simulation using an electron temperature-dependent potential ANAT_5ps.zip: MD data of a 5 ps simulation using an electron temperature-dependent potential ANA_200ps.zip: MD data of a 200 ps simulation using an electron temperature-independent potential ANA_5ps.zip: MD data of a 5 ps simulation using an electron temperature-independent potential ANA_ELECPRESS_200ps.zip: MD data of a 200 ps simulation using an electron temperature-independent potential with additional blast force ANA_ELECPRESS_5ps.zip: MD data of a 5 ps simulation using an electron temperature-independent potential with additional blast force Blast_force.zip: MD data for the demonstration of FD cell boundary treatment EOS: Equation of state tables required for the simulations FD_5: Source code (src) and three sets of simulations ANART_5: Electron temperature-independent potential ANART_5_elecpress: Electron temperature-independent potential with blast force ANAT_5: Electron temperature-dependent potential Energy_conservation.zip: MD data for the energy conservation algorithm EOS: Equation of state tables required for the simulations Energy_liquid: Total energy of a completely disordered structure at a large range of densities and electron temperatures dens_[density_counter], [density_counter] from 0 to 99 TC_[TC], electron temperature [TC] in eV Potentials: Everything needed to create a tabulated potential at a specified electron temperature TC_[TC], electron temperature [TC] in eV config_[config_counter], [config_counter] from 0 to 10 potfit: Temporary folder for the potential creation using potfit LOP.zip: MD data and analysis scripts for the local order parameter. plot_order_parameter.py: Post-processing script for the calculation of the local order parameter based on the 12 closest atoms plot_order_parameter_IMD.py: Plot script of the local order parameter as calculated and written by IMD plot_order_parameter_IMD_0.py: Plot script of the initial local order parameter Parameters.zip: Scripts and data for the equation of state tables used in all simulations *.out: Collection of data of ideal Cu structures at various electron temperatures and densities *.dat: Equation of state data by Lin et al. (2008) *.py scripts that create the equation of states tables plot_temperature_within_skin_depth_ANA_vs_ANATE.py: Script for the electron/lattice temperature comparison of 5 ps simulations with an electron temperature-independent potentials and an electron temperature-dependent potential with energy conservation Sample_preparation.zip: MD data for the creation of a well-equlibrated sample EOS: Equation of state tables required for the simulations NVE_surface, NpT_bulk, NpT_surface: Various stages during the sample preparation create_structures: Script used to create ideal structures param_files: Parameter files for the various states of the sample preparation Te.pdf: Electron/lattice temperature comparison of 5 ps simulations with an electron temperature-independent potentials and an electron temperature-dependent potential with energy conservation Te.png: Electron/lattice temperature comparison of 5 ps simulations with an electron temperature-independent potentials and an electron temperature-dependent potential with energy conservation