Related papers: Unbiased computation of transition times by pathwa…
The computational efficiency of stochastic simulation algorithms is notoriously limited by the kinetic trapping of the simulated trajectories within low energy basins. Here we present a new method that overcomes kinetic trapping while still…
Exploiting stochastic path integral theory, we obtain \emph{by simulation} substantial gains in efficiency for the computation of reaction rates in one-dimensional, bistable, overdamped stochastic systems. Using a well-defined measure of…
We calculate the mean shape of transition paths and first-passage paths based on the one-dimensional Fokker-Planck equation in an arbitrary free energy landscape including a general inhomogeneous diffusivity profile. The transition path…
We time-evolve a translationally invariant quantum state on the Quantinuum H1-1 trapped-ion quantum processor, studying the dynamical quantum phase transition of the transverse field Ising model. This physics requires a delicate…
The study of first passage times for diffusing particles reaching target states is foundational in various practical applications, including diffusion-controlled reactions. In this work, we present a bi-scaling theory for the probability…
In current studies of mean-field quantum spin systems, much attention is placed on the calculation of the ground-state energy and the excitation gap, especially the latter which plays an important role in quantum annealing. In pure systems,…
We control quantum fluctuations to create the ground state magnetic phases of a classical Ising model with a tunable longitudinal magnetic field using a system of 6 to 10 atomic ion spins. Due to the long-range Ising interactions, the…
A new technique is demonstrated for carrying out exact positive-P phase-space simulations of the coherent Ising machine quantum computer. By suitable design of the coupling matrix, general hard optimization problems can be solved. Here,…
The mean first-passage time (MFPT) is one standard measure for the reaction time in thermally activated barrier-crossing processes. While the relationship between MFPTs and phenomenological rate coefficients is known for systems that…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
The quantum phase transition of the one-dimensional long-range transverse-field Ising model is explored by combining the quantum Monte Carlo method and stochastic parameter optimization, specifically achieved by tuning correlation ratios so…
We elaborate and validate a generalization of the renowned transition-path-sampling algorithm for a paradigmatic model of active particles, namely the Run-and-Tumble particles. Notwithstanding the non-equilibrium character of these…
The weighted ensemble (WE) simulation strategy provides unbiased sampling of non-equilibrium processes, such as molecular folding or binding, but the extraction of rate constants relies on characterizing steady state behavior.…
The numerical emulation of quantum systems often requires an exponential number of degrees of freedom which translates to a computational bottleneck. Methods of machine learning have been used in adjacent fields for effective feature…
Mapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic geometries, even generating an initial guess of these paths…
The first passage time for a single diffusing particle has been studied extensively, but the first passage time of a system of many diffusing particles, as is often the case in physical systems, has received little attention until recently.…
A quantum simulator is a restricted class of quantum computer that controls the interactions between quantum bits in a way that can be mapped to certain difficult quantum many-body problems. As more control is exerted over larger numbers of…
The recrossing correction to the transition state theory estimate of a thermal rate can be difficult to calculate when the energy barrier is flat. This problem arises, for example, in polymer escape if the polymer is long enough to stretch…
We describe an exact approach for calculating transition probabilities and waiting times in finite-state discrete-time Markov processes. All the states and the rules for transitions between them must be known in advance. We can then…
When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barrier- becomes time-dependent. We show that for periodic…