Related papers: Transition Path Theory from Biased Simulations
Tensor networks have historically proven to be of great utility in providing compressed representations of wave functions that can be used for calculation of eigenstates. Recently, it has been shown that a variety of these networks can be…
In comparison to numerous enhanced sampling methods for equilbrium thermodynamics, accelerating simulations for kinetics and nonequilibrium statistics are relatively rare and less effective. Here we derive a time-reversal path sampling…
Transition amplitudes and transition probabilities are relevant to many areas of physics simulation, including the calculation of response properties and correlation functions. These quantities can also be related to solving linear systems…
Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the…
Perturbation theory (PT) might be one of the most powerful and fruitful tools for both physicists and chemists, which evoked an explosion of applications with the blooming of atomic and subatomic physics. Even though PT is well-used today,…
We introduce a path sampling method for the computation of rate constants for systems with a highly diffusive character. Based on the recently developed algorithm of transition interface sampling (TIS) this procedure increases the…
We review two recently developed efficient methods for calculating rate constants of processes dominated by rare events in high-dimensional complex systems. The first is transition interface sampling (TIS), based on the measurement of…
Transition State Theory forms the basis of computing reaction rates in chemical and other systems. Recently it has been shown how transition state theory can rigorously be realized in phase space using an explicit algorithm. The…
The committor constitutes the primary quantity of interest within chemical kinetics as it is understood to encode the ideal reaction coordinate for a rare reactive event. We show the generative utility of the committor, in that it can be…
The Trajectory Class Fluctuation Theorem (TCFT) substantially strengthens the Second Law of Thermodynamics -- that, in point of fact, can be a rather weak bound on resource fluxes. Practically, it improves empirical estimates of free…
Network topology has significant impacts on operational performance of power systems. While extensive research efforts have been devoted to optimization of network topology for improving various system performances, the problem of how to…
The phase shift rules enable the estimation of the derivative of a quantum state with respect to phase parameters, providing valuable insights into the behavior and dynamics of quantum systems. This capability is essential in quantum…
A quantum trajectory describes the evolution of a quantum system undergoing indirect measurement. In the discrete-time setting, the state of the system is updated by applying Kraus operators according to the measurement results. From an…
We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…
A fundamental task in photonics is to characterise an unknown optical process, defined by properties such as birefringence, spectral response, thickness and flatness. Amongst many ways to achieve this, single-photon probes can be used in a…
Quantum optimal control (QOC) provides a systematic framework for achieving high-fidelity operations in quantum systems and plays a central role in tasks such as gate synthesis, state transfer, and pulse design. Existing QOC methods broadly…
Assessing the time scale of biological processes using molecular dynamics (MD) simulations with sufficient statistical accuracy is a challenging task, as processes are often rare and/or slow events, which may extend largely beyond the time…
We study the problem of estimating the value function of discrete-time switched systems under arbitrary switching. Unlike the switched LQR problem, where both inputs and mode sequences are optimized, we consider the case where switching is…
Characterization of quantum dynamics is a fundamental problem in quantum physics and quantum information science. Several methods are known which achieve this goal, namely Standard Quantum Process Tomography (SQPT), Ancilla-Assisted Process…
Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD) simulations. Path reweighting extends their output,…