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Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
Jul 16, 2025
Kümmel, Simon; Roth, Johannes, 2025, "Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation", https://doi.org/10.18419/DARUS-5161, DaRUS, V1
This data set includes DFT and MD data that was used for the paper "Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation". In each folder, the respective data as well as analysis and visualization scripts written in Python are given. Singl...
Elastic_constants.zip
Jul 16, 2025 - Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
ZIP Archive - 226.7 MB - MD5: 2e671d21b8a426314f19f1848a6f8d33
DFT and MD data for the determination of the elastic constants
Free_energy_curves_pressures.zip
Jul 16, 2025 - Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
ZIP Archive - 35.0 MB - MD5: 50d8897c49d5ef3f6f4e3a929b801373
DFT and MD data for the determination of the free energy curves
Phonon_spectra.zip
Jul 16, 2025 - Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
ZIP Archive - 171.5 MB - MD5: e327a0b817348c9d1b0fca90ff92ff60
DFT and MD data for the determination of the phonon spectra
Potential_development.zip
Jul 16, 2025 - Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
ZIP Archive - 3.4 GB - MD5: e7251db70f0d8c571663f100e292636d
Complete set of DFT reference data, potfit input files and validation methods
Potential_fit.tar
Jul 16, 2025 - Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
TAR Archive - 40.0 KB - MD5: 6eb5a4b81812561d58d48119b615f70b
Collection of the independent potfit parameters and scripts for fitting the interpolated potentials
Pressure.zip
Jul 16, 2025 - Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
ZIP Archive - 982.7 MB - MD5: b815aa20375dfdf7e88b5f2e7d96c8a1
DFT and MD data for the determination of the pressure
Single_atom_energies.tar
Jul 16, 2025 - Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation
TAR Archive - 4.0 MB - MD5: 1023e70a284004ea20f97ec383f75f03
DFT calculations to obtain the energies of single atoms, needed for the calculation of cohesive energies
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