Scalable replica-exchange framework for Wang-Landau sampling

T Vogel, YW Li, T Wüst, DP Landau - Physical Review E, 2014 - APS
We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations
based on the Wang-Landau method. To demonstrate its advantages and general …

CELL: a Python package for cluster expansion with a focus on complex alloys

S Rigamonti, M Troppenz, M Kuban… - npj Computational …, 2024 - nature.com
We present the Python package CELL, which provides a modular approach to the cluster
expansion (CE) method. CELL can treat a wide variety of substitutional systems, including …

Large deviations of a susceptible-infected-recovered model around the epidemic threshold

Y Feld, AK Hartmann - Physical Review E, 2022 - APS
We numerically study the dynamics of the SIR disease model on small-world networks by
using a large-deviation approach. This allows us to obtain the probability density function of …

Predicting Polymer Brush Behavior in Solvents using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework

J McDonald, MR von Spakovsky… - The Journal of …, 2023 - ACS Publications
The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework is utilized to
study the effects of temperature on polymer brushes. The brushes are represented by a …

Predicting non-equilibrium folding behavior of polymer chains using the steepest-entropy-ascent quantum thermodynamic framework

J McDonald, MR von Spakovsky… - The Journal of Chemical …, 2023 - pubs.aip.org
The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework is used to
explore the influence of heating and cooling on polymer chain folding kinetics. The …

Non-analytic behaviour in large-deviations of the susceptible-infected-recovered model under the influence of lockdowns

LP Mulholland, Y Feld, AK Hartmann - New Journal of Physics, 2023 - iopscience.iop.org
We numerically investigate the dynamics of an SIR model with infection level-based
lockdowns on Small-World networks. Using a large-deviation approach, namely the Wang …

A practical guide to replica-exchange Wang—Landau simulations

T Vogel, YW Li, DP Landau - Journal of Physics: Conference …, 2018 - iopscience.iop.org
This paper is based on a series of tutorial lectures about the replica-exchange Wang-
Landau (REWL) method given at the IX Brazilian Meeting on Simulational Physics (BMSP …

Using zeros of the canonical partition function map to detect signatures of a Berezinskii–Kosterlitz–Thouless transition

JCS Rocha, LAS Mól, BV Costa - Computer Physics Communications, 2016 - Elsevier
Using the two dimensional XY−(S (O (3))) model as a test case, we show that analysis of the
Fisher zeros of the canonical partition function can provide signatures of a transition in the …

Pseudo-phase transitions of Ising and Baxter–Wu models in two-dimensional finite-size lattices

W Liu, F Wang, P Sun, J Wang - Journal of Statistical Mechanics …, 2022 - iopscience.iop.org
This article offers a detailed analysis of pseudo-phase transitions of Ising and Baxter–Wu
models in two-dimensional finite-size lattices. We carry out Wang–Landau sampling to …

Non-Analytic Behaviour in Large-deviations of the SIR model under the influence of Lockdowns

LP Mulholland, Y Feld, AK Hartmann - arxiv preprint arxiv:2307.13521, 2023 - arxiv.org
We numerically investigate the dynamics of an SIR model with infection level-based
lockdowns on Small-World networks. Using a large-deviation approach, namely the Wang …