From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application

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Authors: Samuele Giannini, Antoine Carof, Matthew Ellis, Orestis George Ziogos, Jochen Blumberger

Journal title: Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments

Journal publisher: Royal Society of Chemistry

Published year: 2021

DOI identifier: 10.1039/9781839164668-00172