相关论文: Perturbation method to calculate the density of st…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a system perturbed by an external harmonic…
We present simple and practical strategies to reduce the variance of Monte Carlo estimators. Our focus is on variational Monte Carlo calculations of atomic forces and pressure in electronic systems, although we show that the underlying…
Multi-dimensional density of states provides a useful description of complex frustrated systems. Recent advances in Monte Carlo methods enable efficient calculation of the density of states and related quantities, which renew the interest…
We describe an efficient Monte Carlo algorithm using a random walk in energy space to obtain a very accurate estimate of the density of states for classical statistical models. The density of states is modified at each step when the energy…
We develop convergent variational perturbation theory for quantum statistical density matrices. The theory is applicable to polynomial as well as nonpolynomial interactions. Illustrating the power of the theory, we calculate the…
Monte Carlo simulation is used to study the dynamical crossover from single file diffusion to normal diffusion in fluids confined to narrow channels. We show that the long time diffusion coefficients for a series of systems involving hard…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
We describe method for calculating the density of states by combining several canonical monte carlo runs. We discuss how critical properties reveal themselves in $g(\epsilon)$ and demonstrate this by applying the method several different…
The density of states (DOS) is a spectral property of crystalline materials, which provides fundamental insights into various characteristics of the materials. While previous works mainly focus on obtaining high-quality representations of…
Monte Carlo simulations have been performed to determine the excess energy and the equation of state of fcc solids with Sutherland potentials for wide ranges of temperatures, densities and effective potential ranges. The same quantities…
The density of states (DOS) is a spectral property of materials, which provides fundamental insights on various characteristics of materials. In this paper, we propose a model to predict the DOS by reflecting the nature of DOS: DOS…
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…
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…
We present a Monte Carlo method that efficiently computes the density of states for spin models having any number of interaction per spin. By combining a random-walk in the energy space with collective updates controlled by the…
The Diffusion Monte Carlo method with constant number of walkers, also called Stochastic Reconfiguration as well as Sequential Monte Carlo, is a widely used Monte Carlo methodology for computing the ground-state energy and wave function of…
We evaluate the density of states (DOS) associated with tridiagonal symmetric Hamiltonian matrices and study the effect of perturbation on one of its entries. Analysis is carried out by studying the resulting three-term recursion relation…
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H$_2^+$ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are…
Conventional Monte Carlo simulations are stochastic in the sense that the acceptance of a trial move is decided by comparing a computed acceptance probability with a random number, uniformly distributed between 0 and 1. Here we consider the…