A generic, hierarchical framework for massively parallel Wang-Landau sampling

Abstract

We introduce a parallel Wang-Landau method based on the replica-exchange framework for Monte Carlo simulations. To demonstrate its advantages and general applicability for simulations of complex systems, we apply it to different spin models including spin glasses, the Ising model and the Potts model, lattice protein adsorption, and the self-assembly process in amphiphilic solutions. Without loss of accuracy, the method gives significant speed-up and potentially scales up to petaflop machines.

References in corpus (16)

• An efficient, multiple range random walk algorithm to calculate the density of states
• Exchange Monte Carlo Method and Application to Spin Glass Simulations
• Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
• Fast Algorithm to Calculate Density of States
• Understanding and Improving the Wang-Landau Algorithm
• Wang-Landau algorithm for continuous models and joint density of states
• The density of states in gauge theories
• Versatile approach to access the low temperature thermodynamics of lattice polymers and proteins
• Scaling Properties of a Parallel Implementation of the Multicanonical Algorithm
• Generic folding and transition hierarchies for surface adsorption of hydrophobic-polar lattice model proteins
• Combination of improved multibondic method and the Wang-Landau method
• Multicanonical Study of the 3D Ising Spin Glass
• Monte Carlo simulations of the HP model (the "Ising model" of protein folding)
• Dynamics of the Wang-Landau algorithm and complexity of rare events for the three-dimensional bimodal Ising spin glass
• Overcoming the critical slowing down of flat-histogram Monte Carlo simulations: Cluster updates and optimized broad-histogram ensembles
• Evaporation/condensation transition of the two dimensional Potts model in microcanonical ensemble

Cited by in corpus (57)

• Scalable replica-exchange framework for Wang-Landau sampling
• First-order phase transition and tricritical scaling behavior of the Blume-Capel model: a Wang-Landau sampling approach
• The density of states approach to dense quantum systems
• Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang-Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics
• Critical and tricritical singularities from small-scale Monte Carlo simulations: The Blume-Capel model in two dimensions
• Massively parallel multicanonical simulations
• Energy Probability Distribution Zeros: A Route to Study Phase Transitions
• Multicanonical MCMC for Sampling Rare Events
• A new paradigm for petascale Monte Carlo simulation: Replica exchange Wang-Landau sampling
• Logarithmic finite-size scaling correction to the leading Fisher zeros in the p-state clock model: A higher-order tensor renormalization group study
• Effect of long-and short-range interactions on the thermodynamics of dipolar spin ice
• Ising universality in the two-dimensional Blume-Capel model with quenched random crystal field
• Estimating the Density of States of Frustrated Spin Systems
• Using zeros of the canonical partition function map to detect signatures of a Berezinskii-Kosterlitz-Thouless transition
• Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams
• On the non-convergence of the Wang-Landau algorithms with multiple random walkers
• From Network Reliability to the Ising Model: A Parallel Scheme for Estimating the Joint Density of States
• Convex Hulls of Random Walks in Higher Dimensions: A Large Deviation Study
• Entropy of the diluted antiferromagnetic Ising models on the frustrated lattices using the Wang-Landau method
• Exploring new frontiers in statistical physics with a new, parallel Wang-Landau framework
• Partition function zeros of the p-state clock model in the complex temperature plane
• Multicanonical Sampling of the Space of States of H(2,n)-Vector Models
• An Efficient Simulation Protocol for Determining the Density of States: Combination of Replica-Exchange Wang-Landau Method and Multicanonical Replica-Exchange Method
• Exploring Replica-Exchange Wang-Landau sampling in higher-dimensional parameter space
• Towards an optimal flow: Density-of-states-informed replica-exchange simulations
• A new Wang-Landau approach to obtain phase diagrams for multicomponent alloys
• Calculation of the Residual Entropy of Ice Ih by Monte Carlo simulation with the Combination of the Replica-Exchange Wang-Landau algorithm and Multicanonical Replica-Exchange Method
• Reexamination of the mean-field phase diagram of biaxial nematic liquid crystals: Insights from Monte Carlo studies
• Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study
• Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids
• The Wang-Landau Algorithm as Stochastic Optimization and Its Acceleration
• Predicting Non-Equilibrium Folding Behavior of Polymer Chains using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
• Pseudo-Phase Transitions of Ising and Baxter-Wu Models in Two-Dimensional Finite-Size Lattices
• Fluctuation-induced first order phase transitions in type-1.5 superconductors in zero external field
• A brief history of the introduction of generalized ensembles to Markov chain Monte Carlo simulations
• Designed-walk replica-exchange method for simulations of complex systems
• Random-strain-induced correlations in materials with intertwined nematic and magnetic orders
• Phase Diagram of Flexible Polymers with Quenched Disordered Charged Monomers
• Entropy-Driven Microstructure Evolution Predicted with the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
• Histogram-Free Multicanonical Monte Carlo Sampling to Calculate the Density of States
• Flat histogram method comparison on 2D Ising Model
• A New Monte Carlo Algorithm for Free Energy Calculation
• Dynamical traps in Wang-Landau sampling of continuous systems: Mechanism and solution
• Connecting the Unstable Region of the Entropy to the Pattern of the Fisher's Zeros Map
• Confusion-driven machine learning of structural phases of a flexible, magnetic Stockmayer polymer
• Efficient sampling using Macrocanonical Monte Carlo and density of states mapping
• Complex free energy landscapes in biaxial nematics and role of repulsive interactions : A Wang - Landau study
• Predicting Defect Stability and Annealing Kinetics in Two-Dimensional PtSe${}_2$ Using Steepest Entropy Ascent Quantum Thermodynamics
• Deterministic replica-exchange method without pseudo random numbers for simulations of complex systems
• Configurational entropy, transition rates, and optimal interactions for rapid folding in coarse-grained model proteins
• Predicting Polymer Brush Behavior in Solvents using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
• Optimal parallelisation strategies for flat histogram Monte Carlo sampling
• A Microcanonical Inflection Point Analysis via Parametric Curves and its Relation to the Zeros of the Partition Function
• A histogram-free multicanonical Monte Carlo algorithm for the basis expansion of density of states
• Accelerating Multicanonical Sampling with Irreversibility
• Multiscale complexity of two-dimensional Ising systems with short-range, ferromagnetic interactions
• A single-walker approach for studying quasi-ergodic systems