Classical-path integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling

Details Classical-path integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling Classical-path integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling

2010-02-22

arxiv.org/abs/1002.4118v1

Physics

Condensed Matter

Soft Condensed Matter

8 pages 4 figures

Scientific paper

Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent theoretical frameworks. The same does not occur when it comes to classical-quantum adaptivity. The main reason for this is the difficulty in describing a continuous transition between the two different kind of physical principles: probabilistic for the quantum and deterministic for the classical. Here we report the basic principles of an algorithm that allows for a continuous and smooth transition by employing the path integral description of atoms.

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