223 citations · 955 across the 36 of their papers we have counts for
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From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
Karsten Kreis, Kurt Kremer, Raffaello Potestio +1
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are si…
From classical to quantum and back: Hamiltonian coupling of classical and Path Integral models of atoms
Karsten Kreis, Mark E. Tuckerman, Davide Donadio +2
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, ho…
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
Karsten Kreis, Aoife C. Fogarty, Kurt Kremer +1
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to t…