Phase changes in 38 atom Lennard-Jones clusters. I: A parallel tempering study in the canonical ensemble
arXiv:physics/0003068 · doi:10.1063/1.481671
Abstract
The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to equilibrium between the global minimum structure and the icosahedral basin of structures. This region of temperatures occurs below the melting peak of the heat capacity and is accompanied by a peak in the derivative of the heat capacity with temperature. Parallel tempering is shown to introduce correlations between results at different temperatures. A discussion is given that compares parallel tempering with other related approaches that ensure ergodic simulations.
Journal of Chemical Physics, accepted
References in corpus (2)
Cited by in corpus (45)
- A Doubly Nudged Elastic Band Method for Finding Transition States
- Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical
- Entropic effects on the Size Evolution of Cluster Structure
- Formation and destruction of polycyclic aromatic hydrocarbon clusters in the interstellar medium
- Entropic effects on the structure of Lennard-Jones clusters
- Perspective: Energy Landscapes for Machine Learning
- The incomplete beta function law for parallel tempering sampling of classical canonical systems
- Magic number behavior for heat capacities of medium sized classical Lennard-Jones clusters
- Structural transitions in the 309-atom magic number Lennard-Jones cluster
- Thermodynamics and equilibrium structure of Ne_38 cluster: Quantum Mechanics versus Classical
- Heat capacity estimators for random series path-integral methods by finite-difference schemes
- An Infinite Swapping Approach to the Rare-Event Sampling Problem
- Composition-induced structural transitions in mixed rare-gas clusters
- Flows in Complex Networks: Theory, Algorithms, and Application to Lennard-Jones Cluster Rearrangement
- On the premelting features in sodium clusters
- Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters
- Simulating structural transitions by direct transition current sampling: the example of LJ38
- Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs
- Sampling diffusive transition paths
- Analysing kinetic transition networks for rare events
- Structural transformations in Cu, Ag, and Au metal nanoclusters
- Efficient numerical method to calculate three-tangle of mixed states
- Visualising energy landscapes through manifold learning
- Theoretical study of finite temperature spectroscopy in van der Waals clusters. I. Probing phase changes in CaAr_n
- Rare-Event Sampling: Occupation-Based Performance Measures for Parallel Tempering and Infinite Swapping Monte Carlo Methods
- Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X_(13-n)Y_n system
- Estimating thermodynamic expectations and free energies in expanded ensemble simulations: systematic variance reduction through conditioning
- Exchange Monte Carlo for Molecular Simulations with Monoelectronic Hamiltonians
- First-order phase transitions: A study through the parallel tempering method
- Finding reaction pathways with optimal atomic index mappings
- Comparing different protocols of temperature selection in the parallel tempering method
- Metastability, Spectra, and Eigencurrents of the Lennard-Jones-38 Network
- Finite size effects in the dynamics and thermodynamics of 2D Coulomb clusters
- Al20+ does melt, albeit above the bulk melting temperature of aluminium
- A comparative study of selected parallel tempering methods
- Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures
- Structure and stability of charged clusters
- Approximate ground states of the random-field Potts model from graph cuts
- Funnel Hopping Monte Carlo: An efficient method to overcome broken ergodicity
- Theoretical study of the finite temperature spectroscopy in van der Waals clusters. III Solvated Chromophore as an effective diatomics
- Replication-based Inference Algorithms for Hard Computational Problems
- A Spin-1 Representation for Dual-Funnel Energy Landscapes
- Efficient simulated tempering with approximated weights: Applications to first-order phase transitions
- Stochastic Approximation Monte Carlo with a Dynamic Update Factor
- Nested Sampling for Exploring Lennard-Jones Clusters