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In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting the PI modeling to a small region of space, this cost can be significantly reduced. In the present work we derive a Hamiltonian formulation for a bottom-up, theoretically solid simulation protocol that allows molecules to change their resolution from quantum-mechanical to classical and vice versa on the fly, while freely diffusing across the system. This approach renders possible simulations of quantum systems at constant chemical potential. The validity of the proposed scheme is demonstrated by means of simulations of low temperature parahydrogen. Potential future applications include simulations of biomolecules, membranes, and interfaces.
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical simulations. T
Potts spin systems play a fundamental role in statistical mechanics and quantum field theory, and can be studied within the spin, the Fortuin-Kasteleyn (FK) bond or the $q$-flow (loop) representation. We introduce a Loop-Cluster (LC) joint model of b
We show how classical and quantum dualities, as well as duality relations that appear only in a sector of certain theories (emergent dualities), can be unveiled, and systematically established. Our method relies on the use of morphisms of the bond al
Applying Feynman diagrammatics to non-fermionic strongly correlated models with local constraints might seem generically impossible for two separate reasons: (i) the necessity to have a Gaussian (non-interacting) limit on top of which the perturbativ
We propose a simple procedure by which the interaction parameters of the classical spin Hamiltonian can be determined from the knowledge of four-point correlation functions and specific heat. The proposal is demonstrated by using the correlation and