Quantum mechanical simulations of a carbon ion colliding with a biological target

Abstract

The presented investigation aims to establish a foundation for the study of ion beam cancer therapy employing time-dependent density functional theory for calculating collision cross-sections and energies of secondary electrons produced by a charged ion impacting on a biological target of arbitrary size and shape. The obtained collision cross-sections compare well to values obtained using the popular PASS code, which relies on the modified Bohr theory. Furthermore, we demonstrate that the differential cross-sections obtained in this study seem to be affected by post-collision electron recapture processes occurring inside the target.

Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment

“…Limitations and Challenges : As for ground-state DFT, the accuracy of TDDFT calculations depends on the chosen XC functional. Due to the high computational costs of TDDFT calculations, a rigorous quantum-mechanical description of the irradiation-driven processes using TDDFT is only feasible for relatively small systems containing, at most, a few hundred atoms and is typically limited to femtosecond time scales. , …”

“…Due to the high computational costs of TDDFT calculations, a rigorous quantum-mechanical description of the irradiation-driven processes using TDDFT is only feasible for relatively small systems containing, at most, a few hundred atoms and is typically limited to femtosecond time scales. 191,192 TDDFT can be used for calculating probabilities of chemically driven and irradiation-induced quantum processes, which serve as inputs for reactive and irradiation-driven molecular dynamics simulations (see sections 3.3.5 and 3.3.6, respectively). However, determining such probabilities requires multiple real-time simulations of electron dynamics for the statistical analysis of the calculated quantities.…”