Related papers: Onsager-Machlup action-based path sampling and its…
Occupied diffusions offer a Markovian framework for path-dependent dynamics by lifting the state space with a flow of occupation measures. Because this additional feature is infinite-dimensional, the simulation of these processes remains…
Using a path integral formulation for correlation functions of stochastic partial differential equations based on the Onsager-Machlup approach, we show how, by introducing a composite auxiliary field one can generate an auxiliary field loop…
The probability of trajectories of weakly diffusive processes to remain in the tubular neighbourhood of a smooth path is given by the Freidlin-Wentzell-Graham theory of large deviations. The most probable path between two states (the…
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the…
Conventional rendering techniques are primarily designed and optimized for single-frame rendering. In practical applications, such as scene editing and animation rendering, users frequently encounter scenes where only a small portion is…
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,…
A common problem that affects simulations of complex systems within the computational physics and chemistry communities is the so-called sampling problem or rare event problem where proper sampling of energy landscapes is impeded by the…
We derive the distribution function of work performed by a harmonic force acting on a uniformly dragged Brownian particle subjected to a rotational torque. Following the Onsager and Machlup's functional integral approach, we obtain the…
Finding and sampling multiple reaction channels for molecular transitions remains an important challenge in physical chemistry. Here we show that the weighted ensemble (WE) path sampling method can readily sample multiple channels. In a…
This paper proposes a novel diffusion-based posterior sampling method within a plug-and-play (PnP) framework. Our approach constructs a probability transport from an easy-to-sample terminal distribution to the target posterior, using a…
Mean-field, ensemble-chain, and adaptive samplers have historically been viewed as distinct approaches to Monte Carlo sampling. In this paper, we present a unifying {two-system} framework that brings all three under one roof. In our…
We discuss a Monte Carlo Markov Chain (MCMC) procedure for the random sampling of some one-dimensional lattice paths with constraints, for various constraints. We show that an approach inspired by optimal transport allows us to bound…
This paper addresses the trajectory planning problem for automated vehicle on-ramp highway merging. To tackle this challenge, we extend our previous work on trajectory planning at unsignalized intersections using Partially Observable Markov…
The equilibrium thermodynamics of the two dimensional Su-Schrieffer-Heeger Model is derived by means of a path integral method which accounts for the variable range of the electronic hopping processes. While the lattice degrees of freedom…
Target search by active agents in rugged energy landscapes has remained a challenge because standard enhanced sampling methods do not apply to irreversible dynamics. We overcome this non-equilibrium rare-event problem by developing an…
Direct numerical evaluation of the real-time path integral has a well-known sign problem that makes convergence exponentially slow. One promising remedy is to use Picard-Lefschetz theory to flow the domain of the field variables into the…
To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer…
Transition pathways of stochastic dynamical systems are typically approximated by instantons. Here we show, using a dynamical system containing two competing pathways, that at low-to-intermediate temperatures, instantons can fail to capture…
By recursively solving the underlying Schr\" odinger equation, we set up an efficient systematic approach for deriving analytic expressions for discretized effective actions. With this we obtain discrete short-time propagators for both one…
Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the…