Related papers: Escorted free energy simulations
We present a novel Monte Carlo algorithm which enhances equilibrization of low-temperature simulations and allows sampling of configurations over a large range of energies. The method is based on a non-Boltzmann probability weight factor…
Consider a polynomial optimisation problem, whose instances vary continuously over time. We propose to use a coordinate-descent algorithm for solving such time-varying optimisation problems. In particular, we focus on relaxations of…
A fluctuation relation, which is an extended form of the Jarzynski equality, is introduced and discussed. We show how to apply this relation in order to evaluate the free energy landscape of simple systems. These systems are manipulated by…
Large deviation functions contain information on the stability and response of systems driven into nonequilibrium steady states, and in such a way are similar to free energies for systems at equilibrium. As with equilibrium free energies,…
We present a new method for investigating first-order phase transitions using Monte Carlo simulations. It relies on the multiple-histogram method and uses solely histograms of individual phases. In addition, we extend the method to include…
Fourier acceleration is a technique used in Hybrid Monte Carlo simulations to decrease the autocorrelation between subsequent field configurations in the generated ensemble. It has been shown, in the perturbative limit, to eliminate the…
We extend and successfully apply a recently proposed microstate nonequilibrium thermodynamics to study expansion/contraction processes. Here, the numbers of initial and final microstates are different so they cannot be connected by unique…
Transmission-constrained problems in power systems can be cast as polynomial optimization problems whose coefficients vary over time. We consider the complications therein and suggest several approaches. On the example of the…
Reducing the fuel consumption within a power network is crucial to enhance the overall system efficiency and minimize operating costs. Fuel consumption minimization can be achieved through different optimization techniques where the output…
Application of Jarzynski nonequilibrium work relation to free energy calculation is limited by the very slow convergence of the estimate when dissipation is high. We present a novel perturbation protocol able to improve the convergence of…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
In the context of global/goal-oriented error estimation applied to computational mechanics, the need to obtain reliable and guaranteed bounds on the discretization error has motivated the use of residual error estimators. These estimators…
We study a variance reduction strategy based on control variables for simulating the averaged macroscopic behavior of a stochastic slow-fast system. We assume that this averaged behavior can be written in terms of a few slow degrees of…
We present an adaptive algorithm which optimizes the statistical-mechanical ensemble in a generalized broad-histogram Monte Carlo simulation to maximize the system's rate of round trips in total energy. The scaling of the mean round-trip…
One formal way of studying cooperation and incentive mechanisms in wireless ad hoc networks is to use game theory. In this respect, simple interaction models such as the forwarder's dilemma have been proposed and used successfully. However,…
Active Inference, grounded in the Free Energy Principle, provides a powerful lens for understanding how agents balance exploration and goal-directed behavior in uncertain environments. Here, we propose a new planning framework, that…
An asymptotic scaling theory is presented using the conceptual basis of trapping-free subspace (i.e., orthogonal subspace) to establish the generic mechanism of optimal efficiency of excitation energy transfer (EET) in light-harvesting…
Experiments in predator-prey systems show the emergence of long-term cycles. Deterministic model typically fails in capturing these behaviors, which emerge from the microscopic interplay of individual based dynamics and stochastic effects.…
We develop a real-time Full Configuration Interaction Quantum Monte Carlo approach for the modeling of driven-dissipative open quantum systems. The method enables stochastic sampling of the Liouville-von-Neumann time evolution of the…
A general notion of bootstrapped $\phi$-divergence estimates constructed by exchangeably weighting sample is introduced. Asymptotic properties of these generalized bootstrapped $\phi$-divergence estimates are obtained, by mean of the…