Related papers: Simulated Tempering Method in the Infinite Switch …
We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of…
The light damping hypothesis is usually assumed in structural dynamics since dissipative forces are in general weak with respect to inertial and elastic forces. In this paper a novel numerical method of time integration based on the…
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
Bayesian methods feature useful properties for solving inverse problems, such as tomographic reconstruction. The prior distribution introduces regularization, which helps solving the ill-posed problem and reduces overfitting. In practice,…
For the planar Navier--Lam\'e equation in mixed form with symmetric stress tensors, we prove the uniform quasi-optimal convergence of an adaptive method based on the hybridized mixed finite element proposed in [Gong, Wu, and Xu:…
Quantum annealing method has been widely attracted attention in statistical physics and information science since it is expected to be a powerful method to obtain the best solution of optimization problem as well as simulated annealing. The…
In this work, we design and analyze a novel, provably conditionally stable, weakly coupled partitioned scheme to solve the conjugate heat transfer (CHT) problem. We consider a model CHT problem consisting of linear advection-diffusion and…
We upper- and lower-bound the optimal precision with which one can estimate an unknown Hamiltonian parameter via measurements of Gibbs thermal states with a known temperature. The bounds depend on the uncertainty in the Hamiltonian term…
A classical thermometer typically works by exchanging energy with the system being measured until it comes to equilibrium, at which point the readout is related to the final energy state of the thermometer. A recent paper noted that…
The wetting transition is studied in the McCoy-Wu Ising model in which the random bonds are perfectly correlated in the direction parallel to the walls . The model is solved numerically on finite size lattices up to $200 \times 200^2$. It…
A variety of generative neural networks recently adopted from machine learning have provided promising strategies for studying quantum matter. In particular, the success of autoregressive models in natural language processing has motivated…
The tempered Lefschetz thimble method (TLTM) is a parallel-tempering algorithm towards solving the numerical sign problem. It tames both the sign and ergodicity problems simultaneously by tempering the system with the flow time of…
Many current and near-future applications of quantum computing utilise parametric families of quantum circuits and variational methods to find optimal values for these parameters. Solving a quantum computational problem with such…
In particle physics, as in many areas of science, parameter inference relies on simulations to bridge the gap between theory and experiment. Recent developments in simulation-based inference have boosted the sensitivity of analyses;…
We study response and velocity autocorrelation functions for a tagged particle in a shear driven suspension governed by underdamped stochastic dynamics. We follow the idea of an effective confinement in dense suspensions and exploit a…
This paper considers an optimization problem for a dynamical system whose evolution depends on a collection of binary decision variables. We develop scalable approximation algorithms with provable suboptimality bounds to provide…
In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics.…
The problem of identifying the phase of a given system for a certain value of the temperature can be reformulated as a classification problem in Machine Learning. Taking as a prototype the Ising model and using the Support Vector Machine as…
A stochastic inverse heat transfer problem is formulated to infer the transient heat flux, treated as an unknown Neumann boundary condition. Therefore, an Ensemble-based Simultaneous Input and State Filtering as a Data Assimilation…