Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage

Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess biological damage, the energy loss function (ELF), from which cross sections are extracted, is derived from different semi-empirical optical models. Only recently have first ab initio results for the ELF and cross sections in water become available. For benchmarking purpose, in this work, we present ab initio linear-response time-dependent density functional theory calculations of the ELF of liquid water. We calculated the inelastic scattering cross sections, inelastic mean free paths, and electronic stopping power and compared our results with recent calculations and experimental data showing a good agreement. In addition, we provide an in-depth analysis of the contributions of different molecular orbitals, species and orbital angular momenta to the total ELF. Moreover, we present single-differential cross sections computed for each molecular orbital channel, which should prove useful for MC-TS simulations.

Automated summary

This work presents ab initio calculations of the energy loss function (ELF) and inelastic scattering cross sections in liquid water using linear-response time-dependent density functional theory. The results show good agreement with recent calculations and experimental data. The study also provides an analysis of the contributions of different molecular orbitals, species, and orbital angular momenta to the total ELF, as well as single-differential cross sections for each molecular orbital channel, which can be useful for Monte Carlo track-structure simulations.