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Register a new userFrom classical to quantum and back: Hamiltonian coupling of classical and Path Integral models of atoms
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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.
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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. To reduce this numerical effort, we recently proposed a method, based on a rigorous Hamiltonian formulation, which restricts the quantum modeling to a small but relevant spatial region within a larger reservoir where particles are treated classically. In this work, we extend this idea and show how it can be implemented along with state-of-the-art path integral simulation techniques, such as ring polymer and centroid molecular dynamics, which allow the approximate calculation of both quantum statistical and quantum dynamical properties. To this end, we derive a new integration algorithm which also makes use of multiple time-stepping. The scheme is validated via adaptive classical--path-integral simulations of liquid water. Potential applications of the proposed multiresolution method are diverse and include efficient quantum simulations of interfaces as well as complex biomolecular systems such as membranes and proteins.
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 bond-occupation variables interacting with $q$-flow variables, and formulate a LC algorithm that is found to be in the same dynamical universality as the celebrated Swendsen-Wang algorithm. This leads to a theoretical unification for all the representations, and numerically, one can apply the most efficient algorithm in one representation and measure physical quantities in others. Moreover, by using the LC scheme, we construct a hierarchy of geometric objects that contain as special cases the $q$-flow clusters and the backbone of FK clusters, the exact values of whose fractal dimensions in two dimensions remain as an open question. Our work not only provides a unified framework and an efficient algorithm for the Potts model, but also brings new insights into rich geometric structures of the FK clusters.
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 algebra of a quantum Hamiltonian. Dualities are characterized as unitary mappings implementing such morphisms, whose even powers become symmetries of the quantum problem. Dual variables -which were guessed in the past- can be derived in our formalism. We obtain new self-dualities for four-dimensional Abelian gauge field theories.
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 perturbative diagrammatic expansion is generated by Wicks theorem, and (ii) the Dysons collapse argument implying that the expansion in powers of coupling constant is divergent. We show that for arbitrary classical lattice models both problems can be solved/circumvented by reformulating the high-temperature expansion (more generally, any discrete representation of the model) in terms of Grassmann integrals. Discrete variables residing on either links, plaquettes, or sites of the lattice are associated with the Grassmann variables in such a way that the partition function (and correlations) of the original system and its Grassmann-field counterpart are identical. The expansion of the latter around its Gaussian point generates Feynman diagrams. A proof-of-principle implementation is presented for the classical 2D Ising model. Our work paves the way for studying lattice gauge theories by treating bosonic and fermionic degrees of freedom on equal footing.
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 specific heat data generated by Monte Carlo method on one- and two-dimensional Ising-like models, and on the two-dimensional Heisenberg model with Dzyaloshinkii-Moriya interaction. A recipe for applying our scheme to experimental images of magnetization such as those made by magnetic force microscopy is outlined.
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