相关论文: Molecular dynamics at an energy-level crossing

The behaviour of molecules in space is to a large extent governed by where they freeze out or sublimate. The molecular binding energy is thus an important parameter for many astrochemical studies. This parameter is usually determined with…

We study an ideal-gas-like model where the particles exchange energy stochastically, through energy conserving scattering processes, which take place if and only if at least one of the two particles has energy below a certain energy…

The standard Born Oppenheimer theory does not give an accurate description of the wave function near points of level crossing. We give such a description near an isotropic conic crossing, for energies close to the crossing energy. This…

We consider driven systems where the driving induces jumps in energy space: (1) particles pulsed by a step potential; (2) particles in a box with a moving wall; (3) particles in a ring driven by an electro-motive-force. In all these cases…

We investigate the survival probability of unstable states, the time-dependence of an initial state, in coupled channels. First, we extend the formulation of the survival probability from single channel to coupled channels (two channels).…

Melting is often understood in purely equilibrium terms, where crystalline order disappears once the free energy of the solid equals that of the liquid. Yet at the microscopic level, the initiating events for melting can often be traced to…

We report first principles investigation of time-dependent current of molecular devices under a step-like pulse.Our results show that although the switch-on time of the molecular device is comparable to the transit time, much longer time is…

Stochastic systems often exhibit multiple viable metastable states that are long-lived. Over very long timescales, fluctuations may push the system to transition between them, drastically changing its macroscopic configuration. In realistic…

We consider the behaviour of open quantum systems in dependence on the coupling to one decay channel by introducing the coupling parameter $\alpha$ being proportional to the average degree of overlapping. Under critical conditions, a…

It has recently been realized that supernova neutrino signals may be affected by shock propagation over a time interval of a few seconds after bounce. In the standard three-neutrino oscillation scenario, such effects crucially depend on the…

In this paper we are concerned with the learnability of energies from data obtained by observing time evolutions of their critical points starting at random initial equilibria. As a byproduct of our theoretical framework we introduce the…

We consider the double trapping reaction A + B -> B, B + C -> C in one dimension. The survival probability of a given A particle is calculated under various conditions on the diffusion constants of the reactants, and on the ratio of initial…

We explore the total cross section of ground state polar molecules in an electric field at various energies, focusing on RbCs and RbK. An external electric field polarizes the molecules and induces strong dipolar interactions leading to…

Dynamic properties of molecular motors whose motion is powered by interactions with specific lattice bonds are studied theoretically with the help of discrete-state stochastic "burnt-bridge" models. Molecular motors are depicted as random…

We investigate a moving boundary problem for a Brownian particle on the semi-infinite line in which the boundary moves by a distance proportional to the time between successive collisions of the particle and the boundary. Phenomenologically…

In this paper we introduce and discuss kinetic equations for the evolution of the probability distribution of the number of particles in a population subject to binary interactions. The microscopic binary law of interaction is assumed to be…

We study the resonances of $2\times 2$ systems of one dimensional Schr\"odinger operators which are related to the mathematical theory of molecular predissociation. We determine the precise positions of the resonances with real parts below…

Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…

Although the concepts of age, survival and transit time have been widely used in many fields, including population dynamics, chemical engineering, and hydrology, a comprehensive mathematical framework is still missing. Here we discuss…

The interrelationship between energy and probability conservation is explored from the point of view of statistical physics and non-relativistic quantum mechanics. The simultaneous validity of the law of conservation of energy and the…