Dresden 2011 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 43: Soft Matter

DY 43.9: Vortrag

Freitag, 18. März 2011, 12:15–12:30, ZEU 118

Quantum-classical adaptive simulation of liquid para-hydrogen — •Adolfo Poma and Luigi Delle Site — Max-Planck-Institute for Polymer Research, Ackermannweg 10, D-55021 Mainz, Germany

Adaptive resolution simulations for classical systems are currently made within a reasonably consistent theoretical framework. Recently we have extended this approach to the quantum-classical coupling by mapping the quantum nature of an atom onto a classical polymer ring representation within the path integral approach. In this way the process of interfacing adaptively a quantum representation to a classical one corresponds to problem of interfacing two regions with a different number of effective ``classical'' degrees of freedom; thus the classical formulation of the adaptive algorithm applies straightforwardly to the quantum-classical problem. In this work we show the robustness of such an approach for a liquid of para-hydrogen at low temperature. This system represents a highly challenging conceptual and technical test for the adaptive approach due to the extreme thermodynamical conditions where quantum effects play a central role.