Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling |
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Authors: | Poma A B Delle Site L |
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Affiliation: | Max-Planck-Institute for Polymer Research, Ackermannweg 10, D 55021 Mainz, Germany. |
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Abstract: | 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 [Poma & Delle Site, Phys. Rev. Lett., 2010, 104, 250201]. In this way the process of interfacing adaptively a quantum representation to a classical one corresponds to the 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. |
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