Now showing items 1-2 of 2
A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)
Milestoning is a computational procedure that reduces the dynamics of complex systems to memoryless jumps between intermediates, or milestones, and only retains some information about the probability of these jumps and the ...
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 ...