Related papers: Transition Path Theory from Biased Simulations

Simulations with an adaptive time-dependent bias, such as metadynamics, enable an efficient exploration of the conformational space of a system. However, the dynamic information of the system is altered by the bias. With infrequent…

For a transition between two stable states, the committor is the probability that the dynamics leads to one stable state before the other. It can be estimated from trajectory data by minimizing an expression for the transition rate that…

The investigation of the Hamiltonian dynamical counterpart of phase transitions, combined with the Riemannian geometrization of Hamiltonian dynamics, has led to a preliminary formulation of a differential-topological theory of phase…

In quantum field theory the path integral is usually formulated in the wave picture, i.e., as a sum over field evolutions. This path integral is difficult to define rigorously because of analytic problems whose resolution may ultimately…

Measurement-induced phase transitions (MIPTs) are known to be described by non-unitary conformal field theories (CFTs) whose precise nature remains unknown. Most physical quantities of interest, such as the entanglement features of quantum…

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…

Transition path sampling is a rare-event method that estimates state-to-state timecorrelation functions in many-body systems from samples of short trajectories. In this framework, it is proposed to bias the importance function using the…

We introduce a method to enhance the precision and accuracy of Quantum Process Tomography (QPT) by mitigating the errors caused by state preparation and measurement (SPAM), readout and shot noise. Instead of performing QPT solely on a…

The ability of fully reconstructing quantum maps is a fundamental task of quantum information, in particular when coupling with the environment and experimental imperfections of devices are taken into account. In this context we carry out a…

Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their…

We present a machine-learning method for predicting sharp transitions in a Hamiltonian phase diagram by extrapolating the properties of quantum systems. The method is based on Gaussian Process regression with a combination of kernels chosen…

Quantum process tomography (QPT), used to estimate the linear map that best describes a quantum operation, is usually performed using a priori assumptions about state preparation and measurement (SPAM), which yield a biased and inconsistent…

Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times.…

Understanding human driving behavior is important for autonomous vehicles. In this paper, we propose an interpretable human behavior model in interactive driving scenarios based on the cumulative prospect theory (CPT). As a non-expected…

Quantum process tomography (QPT) methods aim at identifying a given quantum process. The present paper focuses on the estimation of a unitary process. This class is of particular interest because quantum mechanics postulates that the…

Cumulative prospect theory (CPT) is known to model human decisions well, with substantial empirical evidence supporting this claim. CPT works by distorting probabilities and is more general than the classic expected utility and coherent…

We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto- correlation and cross-correlation functions are employed to develop a quantitative measure of dynamical coupling in quantum transition events,…

We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…

We demonstrate that dynamical probes provide direct means of detecting the topological phase transition (TPT) between conventional and topological phases, which would otherwise be difficult to access because of loss or heating processes. We…

A plasma transport theory that spans weak to strong coupling is developed from a binary collision picture, but where the interaction potential is taken to be an effective potential that includes correlation effects and screening…