DOI: 10.1039/d6nr01150k ISSN: 2040-3364
Accuracy and computational feasibility of transport calculations in molecular and biomolecular junctions
Lukáš Hronek, Gowtham Nirmal Jonnalagadda, Zdenek FuteraEfficient transport approaches based on the projection-operator diabatization (POD) method are benchmarked against full NEGF calculations for molecular and biomolecular junctions, clarifying their accuracy, limitations, and practical applicability.