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Monte-Carlo techniques are standard numerical tools for exploring non-Gaussian and multivariate likelihoods. Many variants of the original Metropolis-Hastings algorithm have been proposed to increase the sampling efficiency. Motivated by…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
A practical version of the polynomial canonical formalism is developed for normal mesoscopic systems consisting of N independent electrons. Drastic simplification of calculations is attained by means of proper ordering excited states of the…
Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on metals properties. However, besides limitations in experimental…
We propose a generalization of hamiltonian mechanics, as a hamiltonian inclusion with convex dissipation function. We obtain a dynamical version of the approach of Mielke to quasistatic rate-independent processes. Then we show that a class…
For systems that self assemble into finite-sized objects, it is sometimes convenient to compute the thermodynamics for a small system where a single assembly can form. However, we show that in the canonical ensemble the use of small systems…
We construct a measure in the hamiltonian function level sets that is invariant under the hamiltonian flow for short times and flow preserving for arbitrarily long times. This allows a probabilistic approach to the study of hamiltonian…
The canonical tensor model (CTM) is a tensor model in Hamilton formalism and is studied as a model for gravity in both classical and quantum frameworks. Its dynamical variables are a canonical conjugate pair of real symmetric three-index…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
We construct an effective low-energy Hamiltonian from the classical action via Monte Carlo with importance sampling. We use Monte Carlo (i) to compute matrix elements of the transition amplitude and (ii) to construct stochastically a basis.…
Hamiltonian Monte Carlo is typically based on the assumption of an underlying canonical symplectic structure. Numerical integrators designed for the canonical structure are incompatible with motion generated by non-canonical dynamics. These…
The emergence of statistical mechanics from quantum dynamics is a central problem in quantum many-body physics. Deriving observables aligned with the prediction of the canonical ensemble for a quantum system relies on the presence of a bath…
The past decades have seen enormous improvements in computational inference based on statistical models, with continual enhancement in a wide range of computational tools, in competition. In Bayesian inference, first and foremost, MCMC…
Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the…
A Hamiltonian dynamics is defined for the XY model by adding a kinetic energy term. Thermodynamical properties (total energy, magnetization, vorticity) derived from microcanonical simulations of this model are found to be in agreement with…
A novel approach to the modelling and simulation of the industrial compaction process of ceramic powders is proposed, based on a combination of: (i) continuum mechanics modelling of the constitutive response of the material; (ii) finite…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
The statistical multifragmentation model (SMM) has been widely used to explain experimental data of intermediate energy heavy ion collisions. A later entrant in the field is the canonical thermodynamic model (CTM) which is also being used…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
We present a new technique for a numerical analysis of the phase structure of the 2D Hubbard model as a function of the hole chemical potential. The grand canonical partition function for the model is obtained via Monte Carlo simulations.…