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We give polynomial-time algorithms for the exact computation of lowest-energy (ground) states, worst margin violators, log partition functions, and marginal edge probabilities in certain binary undirected graphical models. Our approach…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
Statistical fragment emission from excited nuclear systems is studied within the framework of a schematic Fermi-gas model combined with Weisskopf's detailed balance approach. The formalism considers thermal expansion of finite nuclear…
Mean-field models, while they can be cast into an {\it extensive} thermodynamic formalism, are inherently {\it non additive}. This is the basic feature which leads to {\it ensemble inequivalence} in these models. In this paper we study the…
$T, p$ flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method…
Ecologists increasingly rely on Bayesian methods to fit capture-recapture models. Capture-recapture models are used to estimate abundance while accounting for imperfect detectability in individual-level data. A variety of implementations…
In this paper we apply the method of Lagrangian descriptors to explore the geometrical structures in phase space that govern the dynamics of dissipative systems. We demonstrate through many classical examples taken from the nonlinear…
The phase diagram of the simplest approximation to Double-Exchange systems, the bosonic Double-Exchange model with antiferromagnetic super-exchange coupling, is fully worked out by means of Monte Carlo simulations, large-N expansions and…
A valuable step in the modeling of multiscale dynamical systems in fields such as computational chemistry, biology, materials science and more, is the representative sampling of the phase space over long timescales of interest; this task is…
The relation between thermodynamic phase transitions in classical systems and topology changes in their state space is discussed for systems in which equivalence of statistical ensembles does not hold. As an example, the spherical model…
A novel family of dynamical Monte Carlo algorithms for lattice polymers is proposed. Our central idea is to simulate an extended ensemble in which the self-avoiding condition is systematically weakened. The degree of the self-overlap is…
We investigate a system of harmonically coupled identical nonlinear constituents subject to noise in different spatial arrangements. For global coupling we find for infinitely many constituents the coexistence of several ergodic components…
We investigate the phase diagram of a three-component system of particles on a one-dimensional filled lattice, or equivalently of a one-dimensional three-state Potts model, with reflection asymmetric mean field interactions. The three types…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
This is a status report on a companion subject to extremal combinatorics, obtained by replacing extremality properties with emergent structure, `phases'. We discuss phases, and phase transitions, in large graphs and large permutations,…
We study the structure of the phase diagram for systems consisting of 2- and 3- level particles dipolarly interacting with a 1-mode electromagnetic field, inside a cavity, paying particular attention to the case of a finite number of…
We derive a formula that expresses the density of states of a system with continuous degrees of freedom as a function of microcanonical averages of squared gradient and Laplacian of the Hamiltonian. This result is then used to propose a…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
It is discussed how phase transitions of first order (with phase separation and surface tension), continuous transitions and (multi)-critical points can be defined and classified for finite systems from the topology of the energy surface…
We consider a modification of the one-dimensional Hubbard model by including an external pairing potential. Guided by analytic bosonization results, we quantitatively determine the grand-canonical zero-temperature phase diagram using both…