Energy-Conserving Surface Hopping for Auger Processes.

ABSTRACT: Auger-type processes are ubiquitous in nanoscale materials because quantum confinement enhances Coulomb interactions, and there exist large densities of states. Modeling Auger processes requires the modification of nonadiabatic (NA) molecular dynamics algorithms to include transitions caused by both NA and Coulomb couplings. The system is split into quantum and classical subsystems, e.g., electrons and vibrations, and as a result, energy conservation becomes nontrivial. In surface hopping, an electronic transition induced by NA coupling is accompanied by a classical velocity readjustment to ensure conservation of the total quantum-classical energy. A different treatment is needed for Auger transitions driven by Coulomb interactions. We develop a nonadiabatic molecular dynamics methodology

SUBMITTER: Gumber S 

PROVIDER: S-EPMC11238531 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature