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Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping
To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limiting, ...
PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature ...