| Literature DB >> 31444301 |
Vaibhav Mohanty1,2, Eric J Heller1,2.
Abstract
Within a tight-binding approximation, we numerically determine the time evolution of graphene electronic states in the presence of classically vibrating nuclei. There is no reliance on the Born-Oppenheimer approximation within the p-orbital tight-binding basis, although our approximation is "atomically adiabatic": the basis p-orbitals are taken to follow nuclear positions. Our calculations show that the strict adiabatic Born-Oppenheimer approximation fails badly. We find that a diabatic (lazy electrons responding weakly to nuclear distortions) Born-Oppenheimer model provides a much more accurate picture and suggests a generalized many-body Bloch orbital-nuclear basis set for describing electron-phonon interactions in graphene.Entities:
Keywords: Born–Oppenheimer approximation; graphene; nonadiabatic dynamics; tight-binding; time-dependent quantum mechanics
Year: 2019 PMID: 31444301 PMCID: PMC6744868 DOI: 10.1073/pnas.1908624116
Source DB: PubMed Journal: Proc Natl Acad Sci U S A ISSN: 0027-8424 Impact factor: 11.205