Related papers: Comparing different protocols of temperature selec…
We propose a diagnostic tool, a temperature estimator, for lattice gauge theory simulations. The estimator is obtained from the gradient and the Hessian of the Euclidean lattice action. It is gauge invariant, configuration-based, and…
In this paper I report results for simulations of the three-dimensional gauge glass and the four-dimensional XY spin glass using the parallel tempering Monte Carlo method at low temperatures for moderate sizes. The results are qualitatively…
Uncertainty quantification (UQ) in Large Language Models (LLMs) is essential for their safe and reliable deployment, particularly in critical applications where incorrect outputs can have serious consequences. Current UQ methods typically…
The emergence of local phases in a trapped two-component Fermi gas in an optical lattice is studied using quantum Monte Carlo simulations. We treat temperatures that are comparable or lower than those presently achievable in experiments and…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix elements and expectation values of complicated non-local…
The Fermi gas at unitarity is a particularly interesting system of cold atoms, being dilute and strongly interacting at the same time. It can be studied non-perturbatively with Monte Carlo methods, like the recently developed worm…
We present a novel Exchange Monte Carlo (EMC) method designed for application in continuous-space Path Integral Monte Carlo (PIMC) simulations at finite temperature. Traditional PIMC methods for bosonic systems suffer from long…
Developing efficient MCMC algorithms is indispensable in Bayesian inference. In parallel tempering, multiple interacting MCMC chains run to more efficiently explore the state space and improve performance. The multiple chains advance…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Markov Chain Monte Carlo (MCMC) excels at sampling complex posteriors but traditionally lags behind nested sampling in accurate evidence estimation, which is crucial for model comparison in astrophysical problems. We introduce reddemcee, an…
For a long-term forecast of the average air temperature in a metro tunnel and surrounding soil, heat balance conditions are modeled in a system that includes two parallel tunnels, a near-tunnels underground space, the earth's surface and…
In this paper, we analyze the embedding cell method, an algorithm which has been developed for the numerical homogenization of metal-ceramic composite materials. We show the convergence of the iteration scheme of this algorithm and the…
We translate the problem of calculating the entropy of a set of binary configurations/signals into a sequence of supervised classification tasks. Subsequently, one can use virtually any machine learning classification algorithm for…
The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
A new Monte Carlo algorithm is introduced for the simulation of supercooled liquids and glass formers, and tested in two model glasses. The algorithm is shown to thermalize well below the Mode Coupling temperature and to outperform other…
Parallel tempering, also known as replica exchange Monte Carlo, is studied in the context of two simple free energy landscapes. The first is a double well potential defined by two macrostates separated by a barrier. The second is a `golf…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
We perform a quantitative analysis of the cooling dynamics of three-level atomic systems interacting with two distinct lasers. Employing sparse-matrix techniques, we find numerical solutions to the fully quantized master equation in steady…