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Volumn 13, Issue 22, 2011, Pages 10510-10519

Adaptive resolution simulation of liquid para-hydrogen: Testing the robustness of the quantum-classical adaptive coupling

(2) Poma, A B a Site, L Delle a

a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79959763455 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c0cp02865g Document Type: Article

Times cited : (36)

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- In fact the isotropic classical potential available in literature (introduced in the next section), if used for spherical classical particles, does not lead to the same structural properties of the liquid that one obtains by using the same potential within the path integral framework. This means that, despite the fact that the classical potential available is already simply spherical, one needs to apply in any case the coarse-graining procedure in order to get yet another isotropic potential but tuned in such a way that matches exactly the structural properties of the liquid obtained in the full path integral simulation (cf. also Fig. 4). This allows the structural consistency of the interfaced models. One must anyway notice that the latest methodological developments of AdResS, via the introduction of the thermodynamic force, allow the interface any two representations, allowing extension of the simulations to real open systems2,42
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