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Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Quite often, verification tasks for distributed systems are accomplished via counter abstractions. Such abstractions can sometimes be justified via simulations and bisimulations. In this work, we supply logical foundations to this practice,…
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Curing of epoxy resins poses a particular challenge in terms of modeling, experimental investigation, and numerical implementation, as it is a thermo-chemo-mechanical process. Several constitutive relations are required to model these…
Population annealing is a hybrid of sequential and Markov chain Monte Carlo methods geared towards the efficient parallel simulation of systems with complex free-energy landscapes. Systems with first-order phase transitions are among the…
We report a novel Monte Carlo scheme that greatly enhances the power of parallel-tempering simulations. In this method, we boost the accumulation of statistical averages by including information about all potential parallel tempering trial…
The Expectation Maximisation (EM) algorithm is widely used to optimise non-convex likelihood functions with latent variables. Many authors modified its simple design to fit more specific situations. For instance, the Expectation (E) step…
The dynamics of molecules are governed by rare event transitions between long-lived (metastable) states. To explore these transitions efficiently, many enhanced sampling protocols have been introduced that involve using simulations with…
In probabilistic quantum metrology, one aims at finding weak measurements that concentrate the Fisher Information on the resulting quantum states, post-selected according to the weak outcomes. Though the Quantum Cram\'er-Rao bound itself…
We consider systems of stochastic differential equations with multiple scales and small noise and assume that the coefficients of the equations are ergodic and stationary random fields. Our goal is to construct provably-efficient importance…
To simulate thermalizing systems at long times, the most straightforward approach is to calculate the thermal properties at the corresponding energy. In a quantum many-body system of size $N$, for local observables and many initial states,…
Atomistic simulations provide valuable insights into the physical processes governing material behavior. However, their applicability is fundamentally constrained by the limited time scales accessible to brute-force simulations. This…
Singularly perturbed systems (SPSs) are prevalent in engineering applications, where numerically solving their initial value problems (IVPs) is challenging due to stiffness arising from multiple time scales. Classical explicit methods…
Measurement-induced entanglement phase transitions in monitored quantum circuits have stimulated activity in a diverse research community. However, the study of measurement-induced dynamics, due to the requirement of exponentially complex…
Models invoking the chemical master equation are used in many areas of science, and, hence, their simulation is of interest to many researchers. The complexity of the problems at hand often requires considerable computational power, so a…
Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically. Often this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured,…
A Monte Carlo algorithm is proposed to simulate ferromagnetic q-state Potts model for any real q>0. A single update is a random sequence of disordering and deterministic moves, one for each link of the lattice. A disordering move attributes…
We consider the problem of computing first-passage time distributions for reaction processes modelled by master equations. We show that this generally intractable class of problems is equivalent to a sequential Bayesian inference problem…
Rapidly decreasing tempered stable distributions are useful models for financial applications. However, there has been no exact method for simulation available in the literature. We remedy this by introducing an exact simulation method in…