Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory

TL;DR

This paper uses time-dependent density functional theory to explore how quantum effects influence Coulomb explosion dynamics, revealing significant deviations from classical predictions in ion energies and trajectories, especially under high laser intensities.

Contribution

It demonstrates the importance of quantum effects in Coulomb explosion simulations, providing a detailed comparison with classical models and aligning results with experimental data.

Findings

Quantum effects lower ion kinetic energies.

Broader angular ion distributions observed with quantum simulations.

Laser intensity influences quantum effects on ion velocities.

Abstract

This study investigates the influence of quantum effects on Coulomb explosion dynamics using time-dependent density functional theory (TDDFT) simulations, comparing classical, semi-classical, and quantum approaches. The goal is to elucidate how electron dynamics affect the kinetic energy, angular distribution, and final velocities of ejected ions. The results indicate that quantum effects result in lower kinetic energies all ions, deviating from classical predictions. Furthermore, quantum simulations exhibit broader angular distributions and more diverse ion trajectories, aligning closely with experimental observations. The research also highlights the role of laser intensity and the resultant ionization in enhancing quantum effects, particularly in modifying ion velocities and distributions. These findings provide a deeper understanding of the role of electron dynamics in Coulomb explosions, offering valuable insights for both experimental and theoretical studies of molecular fragmentation.