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Issue 22, 2011
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling

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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.

Graphical abstract: Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling

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Publication details

The article was received on 13 Dec 2010, accepted on 17 Feb 2011 and first published on 28 Mar 2011


Article type: Paper
DOI: 10.1039/C0CP02865G
Citation: Phys. Chem. Chem. Phys., 2011,13, 10510-10519
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    Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling

    A. B. Poma and L. D. Site, Phys. Chem. Chem. Phys., 2011, 13, 10510
    DOI: 10.1039/C0CP02865G

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