Related papers: Reaction rate calculation with time-dependent inva…
Using non-linear response theory the time signals relevant for nonresonant spectral hole burning are calculated. The step-reponse function following the application of a high amplitude ac field (pump) and an intermediate waiting period is…
We study the effective dynamics of a mechanical particle coupled to a wave field and subject to the slowly varying potential $V(\eps q)$ with $\eps$ small. To lowest order in $\eps$ the motion of the particle is governed by an effective…
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…
Random invariant manifolds are geometric objects useful for understanding complex dynamics under stochastic influences. Under a nonuniform hyperbolicity or a nonuniform exponential dichotomy condition, the existence of random pseudo-stable…
The problem of estimating the reaction coefficient of a system governed by a reaction-diffusion partial differential equation is tackled. An estimator relying on boundary measurements only is proposed. The estimator is based upon a setpoint…
We present a novel path-integral method for the determination of time-dependent and time-averaged reaction rates in multidimensional, periodically driven escape problems at weak thermal noise. The so obtained general expressions are…
Many chemical reactions can be formulated in terms of particle diffusion in a complex energy landscape. Transition path theory (TPT) is a theoretical framework for describing the direct (reaction) pathways from reactant to product states…
Complex transition density can be constructed by a nuclear structure model with a complex basis and/or complex coefficient. In general, the complex transition density is converted to the real one with phase factor. In this study, we apply…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
The definition of heat in quantum mechanics is ambiguous. Complications arise in particular when the coupling between a quantum system and a thermal environment is non-negligible, as the boundary between the two becomes blurred, making the…
The dynamics of fronts, such as chemical reaction fronts, propagating in two-dimensional fluid flows can be remarkably rich and varied. For time-invariant flows, the front dynamics may simplify, settling in to a steady state in which the…
We used for the first time the method of periodic orbit dividing surfaces in a non-integrable Hamiltonian system with three degrees of freedom. We have studied the structure of these four dimensional objects in the five dimensional phase…
We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori it is possible to define phase space dividing…
It is shown that formulas for the radiative power loss and radiation reaction from a charge can be derived in a heuristic manner from the kinetic power (rate of change of the kinetic energy) of its electric inertial mass. The derivation…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
We introduce a new method for computing the heat invariants of a 2-dimensional Riemannian manifold based on a result by S.Agmon and Y.Kannai. Two explicit expressions for the heat invariants are presented. The first one depends on the…
The calculation of particle decay widths and scattering cross sections naturally decomposes into a quantum mechanical amplitude and a relativistic phase space (PS). This PS can be formulated in terms of parallelotopes providing frame…
Stochastic simulation is a widely used method for estimating quantities in models of chemical reaction networks where uncertainty plays a crucial role. However, reducing the statistical uncertainty of the corresponding estimators requires…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
We study the radiation reaction acting on an accelerating charge moving in noncommutative spacetime and obtain an expression for it. Radiation reaction, due to a nonrelativistic point charge, is found to receive a small noncommutative…