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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…

计算物理 · 物理学 2009-10-31 Ruben O. Weht , Jorge Kohanoff , Dario A. Estrin , Charusita Chakravarty

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…

统计计算 · 统计学 2018-04-12 Christian P. Robert , Victor Elvira , Nick Tawn , Changye Wu

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,…

统计力学 · 物理学 2018-05-25 Diego Tapias , David P. Sanders , Eduardo G. Altmann

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…

量子物理 · 物理学 2024-11-07 Dong An , Andrew M. Childs , Lin Lin , Lexing Ying

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…

统计计算 · 统计学 2019-04-29 Lingge Li , Andrew Holbrook , Babak Shahbaba , Pierre Baldi

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…

最优化与控制 · 数学 2019-11-07 Utkan Candogan , Yong Sheng Soh , Venkat Chandrasekaran

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…

机器学习 · 统计学 2016-09-15 Xiaoyu Lu , Valerio Perrone , Leonard Hasenclever , Yee Whye Teh , Sebastian J. Vollmer

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…

统计力学 · 物理学 2007-05-23 Jian-Sheng Wang

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…

统计力学 · 物理学 2021-01-11 Marisel Di Pietro Martínez , Martín Giuliano , Miguel Hoyuelos

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…

统计力学 · 物理学 2016-08-31 K. P. N. Murthy

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…

统计力学 · 物理学 2011-09-29 Seung Ki Baek

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…

凝聚态物理 · 物理学 2007-05-23 Nikolai Prokof'ev , Boris Svistunov , Igor Tupitsyn

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…

机器学习 · 计算机科学 2021-08-26 Elizabeth Ditton , Anne Swinbourne , Trina Myers , Mitchell Scovell

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…

高能物理 - 格点 · 物理学 2009-10-22 W. Kerler , A. Weber

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…

谱理论 · 数学 2011-04-06 Persi Diaconis , Gilles Lebeau , Laurent Michel

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,…

统计力学 · 物理学 2011-05-05 Helmut G. Katzgraber

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…

机器学习 · 统计学 2020-09-04 C. Strohmeier , D. Needell

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…

统计力学 · 物理学 2017-09-28 K. P. N. Murthy

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…

机器人学 · 计算机科学 2022-01-20 Giorgio Iavicoli , Claudio Zito

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…