Dataset for "Dipole instability in molecules irradiated by XUV pulses"

ARCHER2 data for publication to be submitted to The European Physical Journal D.

ARCHER2 data accompanies a paper entitled "Dipole instability in molecules irradiated by XUV pulses”. We consider dipole instabilities that arise after deep-lying valence electrons in small covalent molecules are rapidly ionized by intense XUV laser pulses. These instabilities were recently uncovered by us through simulating the response of small molecules like nitrogen using time-dependent density functional theory (P.-G. Reinhard et al, Physical Review A, 107 L020801, 2023). The current work significantly expands on this discovery in a number of important ways. Firstly, we have carried out systematic studies of a range of molecules (both nitrogen and acetylene) and show that the effect is robust with respect to ionic motion, to a wide variety of laser characteristics and to the inclusion of incoherent correlations. Secondly, we have simulated these instabilities using two separate computer packages in order to verify that the instabilities are not an artefact of numerical effects. While this work is theoretical and computational in nature, it will be of particular interest to experimentalists working in the field of ultrafast science. This dataset contains the ARCHER2 data for the acetylene calculations considered in this work.