Related papers: Transition Path Theory from Biased Simulations
This Report discusses a recently developed concept of Limiting Phase Trajectories (LPTs) providing a unified description of resonant energy transport in a wide range of classical and quantum dynamical systems with constant and time-varying…
The transitionless tracking (TT) algorithm enables the exact tracking of quantum adiabatic dynamics in an arbitrary short time by adding a counterdiabatic Hamiltonian to the original adiabatic Hamiltonian. By applying Husimi's method…
We propose a new Monte Carlo method for efficiently sampling trajectories with fixed initial and final conditions in a system with discrete degrees of freedom. The method can be applied to any stochastic process with local interactions,…
In this work, Transition Probability Matrix (TPM) is proposed as a new method for extracting the features of nodes in the graph. The proposed method uses random walks to capture the connectivity structure of a node's close neighborhood. The…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
Control landscape phase transitions (CLPTs) occur as abrupt changes in the cost function landscape upon varying a control parameter, and can be revealed by non-analytic points in statistical order parameters. A prime example are quantum…
As an optimal one-dimensional reaction coordinate, the committor function not only describes the probability of a trajectory initiated at a phase space point first reaching the product state before reaching the reactant state, but also…
The committor function is a central object for quantifying the transitions between metastable states of dynamical systems. Recently, a number of computational methods based on deep neural networks have been developed for computing the…
The properties of a class of topological quantum phase transition (TQPT) are analyzed based on a model proposed by Haldane. We study the effect of finite temperature on this phase transition. We have found that finite temperature would…
Given two metastable states A and B of a biomolecular system, the problem is to calculate the likely paths of the transition from A to B. Such a calculation is more informative and more manageable if done for a reduced set of collective…
We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…
Adaptive multilevel splitting algorithms have been introduced rather recently for estimating tail distributions in a fast and efficient way. In particular, they can be used for computing the so-called reactive trajectories corresponding to…
We present a data-driven point of view for rare events, which represent conformational transitions in biochemical reactions modeled by over-damped Langevin dynamics on manifolds in high dimensions. We first reinterpret the transition state…
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has been suggested that the use of the committor, which provides a…
Transmission lines are vital components in power systems. Tripping of transmission lines caused by over-temperature is a major threat to the security of system operations, so it is necessary to efficiently simulate line temperature under…
The probability that a configuration of a physical system reacts, or transitions from one metastable state to another, is quantified by the committor function. This function contains richly detailed mechanistic information about transition…
The conception of the conformal phase transition (CPT), which is relevant for the description of non-perturbative dynamics in gauge theories, is discussed.
Determining the steady state of an open quantum system is crucial for characterizing quantum devices and studying various physical phenomena. Often, computing a single steady state is insufficient, and it is necessary to explore its…
We introduce the novel concept of mereological quantum phase transition (m-QPTs). Our framework is based on a variational family of operator algebras defining generalized tensor product structures (g-TPS), a parameter-dependent Hamiltonian,…
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…