Description
ARCHER2 data for publication submitted to Scientific Reports.
ARCHER2 data accompanies a paper entitled "Dipole instability after an ultrashort Dataset for a paper entitled "Dipole instability after an ultrashort XUV pulse in N2: population inversion and timescales”.
In this paper we study the response of the nitrogen molecule (N2) to a range of XUV laser pulses using real-time time-dependent density functional theory on real-space grids in order to better understand and quantify the internal processes that lead to dipole instabilities. These instabilities, documented in a series of recent papers, develop following the generation of a population inversion in the molecule, in this case induced by the laser pulse. In the current paper, a series of laser pulses having durations of one femtosecond are considered and we explore how the growth rate, total ionization and amount of population inversion changes. This reveals a new aspect to the instability in which the growth rate starts decreasing with increasing pulse intensity. In addition, by using a range of different pseudopotential descriptions of the electron-ion interactions, we find that the observed behaviour is qualitatively independent of the pseudopotential used.
The data for all the observables (populations, depletions, ionization, initial state overlaps and time-dependent orbital energies) presented over 7 figures in the paper are included here for interested researchers to study in more detail. This data was generated by two computer packages (EDAMAME and QDD) that integrate the Kohn-Sham equations of time-dependent density functional theory using real-space techniques, as detailed in the paper. These data files are mainly ascii text files with data presented in column format as described in the README files included with the dataset. These datafiles can be visualised using standard graphics packages such as matplotlib in python. The probability density information for figure 1 is included as binary vdb files that can be visualised using the freely available blender package (www.blender.org).
ARCHER2 data accompanies a paper entitled "Dipole instability after an ultrashort Dataset for a paper entitled "Dipole instability after an ultrashort XUV pulse in N2: population inversion and timescales”.
In this paper we study the response of the nitrogen molecule (N2) to a range of XUV laser pulses using real-time time-dependent density functional theory on real-space grids in order to better understand and quantify the internal processes that lead to dipole instabilities. These instabilities, documented in a series of recent papers, develop following the generation of a population inversion in the molecule, in this case induced by the laser pulse. In the current paper, a series of laser pulses having durations of one femtosecond are considered and we explore how the growth rate, total ionization and amount of population inversion changes. This reveals a new aspect to the instability in which the growth rate starts decreasing with increasing pulse intensity. In addition, by using a range of different pseudopotential descriptions of the electron-ion interactions, we find that the observed behaviour is qualitatively independent of the pseudopotential used.
The data for all the observables (populations, depletions, ionization, initial state overlaps and time-dependent orbital energies) presented over 7 figures in the paper are included here for interested researchers to study in more detail. This data was generated by two computer packages (EDAMAME and QDD) that integrate the Kohn-Sham equations of time-dependent density functional theory using real-space techniques, as detailed in the paper. These data files are mainly ascii text files with data presented in column format as described in the README files included with the dataset. These datafiles can be visualised using standard graphics packages such as matplotlib in python. The probability density information for figure 1 is included as binary vdb files that can be visualised using the freely available blender package (www.blender.org).
Date made available | Jan 2025 |
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Publisher | Queen's University Belfast |
Date of data production | 2024 - 2025 |