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

TL;DR

This paper uses ab-initio linear-response time-dependent density functional theory to calculate inelastic electron scattering properties in water, providing data for improved biological damage simulations.

Contribution

It presents the first ab-initio calculations of energy loss functions and cross sections in water, benchmarking against experimental data and offering detailed orbital contributions for Monte Carlo simulations.

Findings

Good agreement with experimental data

Detailed analysis of molecular orbital contributions

Provision of single-differential cross sections

Abstract

Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure codes used to assess biological damage, the energy loss function, from which cross sections are extracted, is derived from different semi-empirical optical models. Only recently, first ab-initio results for the energy loss function and cross-sections in water became available. For benchmarking purpose, in this work, we present ab-initio linear-response time-dependent density functional theory calculations of the energy loss function of liquid water. We calculated the inelastic scattering cross sections, inelastic mean free paths, and electronic stopping powers 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 energy loss function. Moreover, we present single-differential cross sections computed for each molecular orbital channel, which should prove useful for Monte-Carlo track-structure simulations.