相关论文: A Roadmap for Simulating Chemical Dynamics on a Pa…

When confined to small regions quantum systems exhibit electronic and structural properties different from their free space behavior. These properties are of interest, for example, for molecular insertion, hydrogen storage and the…

Periodic driving of quantum dots is analyzed as a basis for developing dynamic switching devices. We study transport through periodically modulated energy levels which are coupled to leads via tunneling coefficients. Utilizing Floquet…

In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all time. This task is especially demanding in time-dependent or driven systems because therein the dividing surface (DS)…

The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…

This paper proposes a new event-based parameter switching method for the control tasks of cybersecurity in the context of preventive and reactive cyber defense dynamics. Our parameter switching method helps avoid excessive control costs as…

Quantum simulation is one of the most promising near term applications of quantum computing. Especially, systems with a large Hilbert space are hard to solve for classical computers and thus ideal targets for a simulation with quantum…

Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…

We perform a systematic study of capture excitation functions by using an empirical coupled-channel model. In this model, a barrier distribution is used to take effectively into account the effects of couplings between the relative motion…

Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…

Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substances can be well described by the classical Marcus-Gerischer…

A hallmark of a thermodynamic phase transition is the qualitative change of system thermodynamic properties such as energy and heat capacity. On the other hand, no phase transition is thought to operate in the supercritical state of matter…

A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…

The possibility of accelerating molecular reactions by lasers has attracted considerable theoretical and experimental interest. A particular example of laser-modified reaction dynamics is laser catalysis, a process in which the tunneling…

We develop a flow renormalization approach for periodically-driven quantum systems, which reveals prethermal dynamical regimes and associated timescales via direct correspondence between real time and flow time behavior. In this formalism,…

We describe a single-level quantum dot in contact with two leads as a nanoscale finite-time thermodynamic machine. The dot is driven by an external stochastic force that switches its energy between two values. In the isothermal regime, it…

We propose a method for enacting the unitary time propagation of two interacting neutrons at leading order of chiral effective field theory by efficiently encoding the nuclear dynamics into a single multi-level quantum device. The emulated…

The properties of a strongly interacting quark plasma are investigated by molecular dynamics method including non-abelian quark-quark potential. Our main goal is to study the thermalization process in this system. We find an interesting…

Activation processes govern noise-induced switching between long-lived states. In an equilibrium double well, the thermally activated switching rate exhibits a prefactor with a nonmonotonic dependence on environmental coupling, a…

Radical pairs and the dynamics they undergo are prevalent in many chemical and biological systems. Specifically, it has been proposed that the radical pair mechanism results from a relatively strong hyperfine interaction with its intrinsic…

In this work, we investigate the existence of transition state resonances on atom-diatom reactive collisions from a time-dependent perspective, stressing the role of quantum trajectories as a tool to analyze this phenomenon. As it is shown,…