Efficient swap algorithms for molecular dynamics simulations of equilibrium supercooled liquids

Abstract

It was recently demonstrated that a simple Monte Carlo (MC) algorithm involving the swap of particle pairs dramatically accelerates the equilibrium sampling of simulated supercooled liquids. We propose two numerical schemes integrating the efficiency of particle swaps into equilibrium molecular dynamics (MD) simulations. We first develop a hybrid MD/MC scheme combining molecular dynamics with the original swap Monte Carlo. We implement this hybrid method in LAMMPS, a software package employed by a large community of users. Secondly, we define a continuous time version of the swap algorithm where both the positions and diameters of the particles evolve via Hamilton's equations of motion. For both algorithms, we discuss in detail various technical issues as well as the optimisation of simulation parameters. We compare the numerical efficiency of all available swap algorithms and discuss their relative merits.

16 pages, 13 figures

References in corpus (20)

• Theoretical perspective on the glass transition and amorphous materials
• Models and algorithms for the next generation of glass transition studies
• A random critical point separates brittle and ductile yielding transitions in amorphous materials
• Spontaneous and induced dynamic fluctuations in glass-formers I: General results and dependence on ensemble and dynamics
• Fast Monte Carlo algorithm for supercooled soft spheres
• Spontaneous and induced dynamic correlations in glass-formers II: Model calculations and comparison to numerical simulations
• Equilibrium sampling of hard spheres up to the jamming density and beyond
• The Monte-Carlo dynamics of a binary Lennard-Jones glass-forming mixture
• Configurational entropy measurements in extremely supercooled liquids that break the glass ceiling
• Zero-temperature glass transition in two dimensions
• Absence of Marginal Stability in a Structural Glass
• Massively parallel Monte Carlo for many-particle simulations on GPUs
• Fast generation of ultrastable computer glasses by minimization of an augmented potential energy
• Theory for Swap Acceleration near the Glass and Jamming Transitions
• Revisiting the slow dynamics of a silica melt using Monte Carlo simulations
• Complex Crystals from Size-disperse Spheres
• Can the glass transition be explained without a growing static length scale?
• Density controls the kinetic stability of ultrastable glasses
• One Dimensional Kondo Lattice Model Studied by the Density Matrix Renormalization Group Method
• From Close-Packed to Topologically Close-Packed: Formation of Laves Phases in Moderately Polydisperse Hard-Sphere Mixtures

Cited by in corpus (59)

• Perspective: Configurational entropy of glass-forming liquids
• Thirty milliseconds in the life of a supercooled liquid
• Modern computational studies of the glass transition
• Microscopic origin of excess wings in relaxation spectra of supercooled liquids
• Polymer Glass Formation: Role of Activation Free Energy, Configurational Entropy, and Collective Motion
• Depletion of two-level systems in ultrastable computer-generated glasses
• Does the Adam-Gibbs relation hold in simulated supercooled liquids?
• Predicting dynamic heterogeneity in glass-forming liquids by physics-inspired machine learning
• Rejuvenation and Memory Effects in a Structural Glass
• Nature of excitations and defects in structural glasses
• Soft particles at liquid interfaces: From molecular particle architecture to collective phase behavior
• Free-then-freeze: transient learning degrees of freedom for introducing function in materials
• Two-step devitrification of ultrastable glasses
• Spontaneous Crystallization in Systems of Binary Hard Sphere Colloids
• Finding defects in glasses through machine learning
• Thermal origin of quasi-localised excitations in glasses
• Statistical mechanics of coupled supercooled liquids in finite dimensions
• Random-field Ising model criticality in a glass-forming liquid
• Irreversible Monte Carlo algorithms for hard disk glasses: from event-chain to collective swaps
• Dynamic heterogeneity at the experimental glass transition predicted by transferable machine learning
• Excess wings and asymmetric relaxation spectra in a facilitated trap model
• Anomalous Elasticity in Classical Glass-formers
• Atomistic modeling of metal-nonmetal interphase boundary diffusion
• Front propagation in ultrastable glasses is dynamically heterogeneous
• Microscopic observation of two-level systems in a metallic glass model
• Confinement-induced demixing and crystallization
• Stable glassy configurations of the Kob-Andersen model using swap Monte Carlo
• On the overlap between configurations in glassy liquids
• Direct numerical analysis of dynamic facilitation in glass-forming liquids
• Monte Carlo simulations of glass-forming liquids beyond Metropolis
• Kinetic Monte-Carlo Algorithms for Active-Matter systems
• Accelerated relaxation and suppressed dynamic heterogeneity in a kinetically constrained (East) model with swaps
• Normalizing flows as an enhanced sampling method for atomistic supercooled liquids
• Computation of the chemical potential and solubility of amorphous solids
• Transverse forces and glassy liquids in infinite dimensions
• Collective dynamics in a glass-former with Mari-Kurchan interactions
• Thermodynamic Equivalence of Cyclic Shear and Deep Cooling in Glass-Formers
• Coarse-graining amorphous plasticity: impact of rejuvenation and disorder
• Theory for the single-particle dynamics in glassy mixtures with particle size swaps
• Characterising the slow dynamics of the swap Monte Carlo algorithm
• A Novel Method to Probe the Pronounced Growth of Correlation Lengths in an Active Glass-forming Liquids using Elongated Probe
• Numerical method for computing the free energy of glasses
• Power fluctuations in sheared amorphous materials: A minimal model
• On the choice of diameters in a polydisperse model glassformer: deterministic or stochastic?
• Irreversible swap algorithms for soft sphere glasses
• Freezing line of polydisperse hard spheres via direct-coexistence simulations
• SWAP algorithm for lattice spin models
• Swap Monte Carlo for diatomic molecules
• Emergence of pseudo-time during optimal Monte Carlo sampling and temporal aspects of symmetry breaking and restoration
• Molecular motion at the experimental glass transition
• Active responsive colloids driven by intrinsic dichotomous noise
• Athermal creep deformation of ultrastable amorphous solids
• Computational Methods toward Ultrastable Glasses
• Disorder Induced Nonlinear Mode Coupling and Symmetry Breaking in Amorphous Solids
• Dynamics of viscous liquids and the Random Barrier Model
• Inverse Bauschinger to Bauschinger Crossover under Steady Shear in Amorphous Solids
• Modulating internal transition kinetics in responsive macromolecules by collective crowding
• Finite-size effects in the diffusion dynamics of a glass-forming binary mixture with large size ratio
• Static self-induced heterogeneity in glass-forming liquids: Overlap as a microscope