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A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees of freedom are treated quantum mechanically is presented. The scheme combines a path integral description of the…
Markov chain Monte Carlo algorithms are used to simulate from complex statistical distributions by way of a local exploration of these distributions. This local feature avoids heavy requests on understanding the nature of the target, but it…
We introduce a Monte Carlo algorithm to efficiently compute transport properties of chaotic dynamical systems. Our method exploits the importance sampling technique that favors trajectories in the tail of the distribution of displacements,…
Eigenvalue transformations, which include solving time-dependent differential equations as a special case, have a wide range of applications in scientific and engineering computation. While quantum algorithms for singular value…
Hamiltonian Monte Carlo is a widely used algorithm for sampling from posterior distributions of complex Bayesian models. It can efficiently explore high-dimensional parameter spaces guided by simulated Hamiltonian flows. However, the…
The affine inverse eigenvalue problem consists of identifying a real symmetric matrix with a prescribed set of eigenvalues in an affine space. Due to its ubiquity in applications, various instances of the problem have been widely studied in…
Hamiltonian Monte Carlo (HMC) is a popular Markov chain Monte Carlo (MCMC) algorithm that generates proposals for a Metropolis-Hastings algorithm by simulating the dynamics of a Hamiltonian system. However, HMC is sensitive to large time…
The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…
Algorithms to determine transition probabilities in Monte Carlo simulations are tested using a system of classical particles with effective interactions which reproduce Bose-Einstein statistics. The system is appropriate for testing…
A brief introduction to the technique of Monte Carlo simulations in statistical physics is presented. The topics covered include statistical ensembles random and pseudo random numbers, random sampling techniques, importance sampling, Markov…
We implement a cluster-update Monte Carlo algorithm to simulate magnetic dipoles of the XY-spin type confined in a two-dimensional plane. The long-range character and anisotropy in the dipole interaction are handled by using the…
We develop a new numerical scheme which allows precise solution of coherent tunneling problems, i.e., problems with exponentially small transition amplitudes between quasidegenerate states. We explain how this method works for the…
When approaching a clustering problem, choosing the right clustering algorithm and parameters is essential, as each clustering algorithm is proficient at finding clusters of a particular nature. Due to the unsupervised nature of clustering…
An algorithm for Monte Carlo simulations is proposed in which the parameter controlling the strength of the transition becomes a dynamical variable and in which efficient transitions are achieved by cluster steps. It allows to avoid the…
This paper gives sharp rates of convergence for natural versions of the Metropolis algorithm for sampling from the uniform distribution on a convex polytope. The singular proposal distribution, based on a walk moving locally in one of a…
Monte Carlo methods play an important role in scientific computation, especially when problems have a vast phase space. In this lecture an introduction to the Monte Carlo method is given. Concepts such as Markov chains, detailed balance,…
In this paper, we propose a simple algorithm to cluster nonnegative data lying in disjoint subspaces. We analyze its performance in relation to a certain measure of correlation between said subspaces. We use our clustering algorithm to…
Metropolis algorithm has been extensively employed for simulating a canonical ensemble and estimating macroscopic properties of a closed system at any desired temperature. A mechanical property, like energy can be calculated by averaging…
Graph-SLAM is a well-established algorithm for constructing a topological map of the environment while simultaneously attempting the localisation of the robot. It relies on scan matching algorithms to align noisy observations along robot's…
A model for quantum tunnelling of a cluster comprising A identical particles, coupled by oscillator-type potential, through short-range repulsive potential barriers is introduced for the first time in the new symmetrized-coordinate…