Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids
arXiv:cond-mat/0508188 · doi:10.1063/1.2121709
Abstract
We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by sampling an optimized histogram in radial coordinates that shifts statistical weight towards the entropic barriers between the shells of the liquid. Interstitial states in the vicinity of these barriers are identified with unprecedented accuracy by sharp signatures in the quickly converging histogram and measurements of the local diffusivity. The radial distribution function and potential of mean force are calculated to high precision.
arXiv comment4.2 pages, 6 figures
References in corpus (17)
- An efficient, multiple range random walk algorithm to calculate the density of states
- Exchange Monte Carlo Method and Application to Spin Glass Simulations
- Multicanonical Ensemble: A New Approach to Simulate First-order Phase Transitions
- Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
- On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble
- Understanding and Improving the Wang-Landau Algorithm
- Transition Matrix Monte Carlo Method
- Optimizing the ensemble for equilibration in broad-histogram Monte Carlo simulations
- Density of States Monte Carlo Method for Simulation of Fluids
- An improved Monte Carlo method for direct calculation of the density of states
- Transition Matrix Monte Carlo Reweighting and Dynamics
- Performance Limitations of Flat Histogram Methods and Optimality of Wang-Landau Sampling
- Wang-Landau sampling for quantum systems: algorithms to overcome tunneling problems and calculate the free energy
- Polyamorphism of ice at low temperatures from constant-pressure simulations
- Evolution of the structure of amorphous ice - from low-density amorphous (LDA) through high-density amorphous (HDA) to very high-density amorphous (VHDA) ice
- Broad Histogram Monte Carlo
- A Simple Model of Liquid-liquid Phase Transitions
Cited by in corpus (4)
- Quenched bond randomness in marginal and non-marginal Ising spin models in 2D
- Universality aspects of the 2d random-bond Ising and 3d Blume-Capel models
- Optimized Broad-Histogram Ensembles for the Simulation of Quantum Systems
- Optimized broad-histogram simulations for strong first-order phase transitions: Droplet transitions in the large-Q Potts model