Ab initio electronic stationary states for nuclear projectiles in solids

TL;DR

This paper applies Floquet theory and real-time density functional theory to study electronic stopping power of protons in diamond, revealing a stationary scattering regime and critically examining traditional energy slope calculations.

Contribution

It introduces a Floquet-based framework for analyzing stationary electronic states of projectiles in solids using first-principles simulations.

Findings

Identification of a Floquet quasi-energy conserving regime in proton-diamond interactions

Validation of a 1000-atom system size for accurate stationary states

Critical discussion on the limitations of traditional stopping power calculations

Abstract

The process by which a nuclear projectile is decelerated by the electrons of the condensed matter it traverses is currently being studied by following the explicit dynamics of projectile and electrons from first principles in a simulation box with a sample of the host matter in periodic boundary conditions. The approach has been quite successful for diverse systems even in the strong-coupling regime of maximal dissipation. This technique is here revisited for periodic solids in the light of the Floquet theory of stopping, a time-periodic scattering framework characterizing the stationary dynamicalsolutions for a constant velocity projectile in an infinite solid. The effect of proton projectiles in diamond is studied under that light, using time-dependent density-functional theory in real time. The Floquet quasi-energy conserving stationary scattering regime, characterized by time-periodic properties such as particle density and the time derivative of energy, is obtained for a converged system size of one thousand atoms. The validity of the customary calculation of electronic stopping power from the average slope of the density-functional total energy is discussed. Quasi-energy conservation, as well as the implied fundamental approximations, are critically reviewed.