相关论文: Surface hopping methodology in laser-driven molecu…
This paper shows how particle hopping models fit into the context of traffic flow theory. Connections between fluid-dynamical traffic flow models, which derive from the Navier-Stokes-equations, and particle hopping models are shown. In some…
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides…
We study a particle system with hopping (random walk) dynamics on the integer lattice $\mathbb Z^d$. The particles can exist in two states, active or inactive (sleeping); only the former can hop. The dynamics conserves the number of…
In low temperature supercooled liquid, below the ideal mode coupling theory transition temperature, hopping and continuous diffusion are seen to coexist. We present a theory which incorporates interaction between the two processes and shows…
The dynamics of interstitial dopants governs the properties of a wide variety of doped crystalline materials. To describe the hopping dynamics of such interstitial impurities, classical approaches often assume that dopant particles do not…
A concise and self-contained derivation of hybrid quantum-classical dynamics is given in terms of Markovian master equations. Many previously known results are re-derived, revised, some of them completed or corrected. Using as simple method…
We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat…
We consider marginally trapped surfaces in a spherically symmetric spacetime evolving due to the presence of a perfect fluid in D-dimensions and look at the various definitions of the surface gravity for these marginally trapped surfaces.…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
A surface moving mesh method is presented for general surfaces with or without explicit parameterization. The method can be viewed as a nontrivial extension of the moving mesh partial differential equation method that has been developed for…
Periodically driven quantum systems, known as Floquet systems, provide a versatile platform for engineering novel topological phases absent in static settings. However, dynamically characterizing these non-equilibrium topological invariants…
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in…
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…
The classical walking behaviors of a single atom in an amplitude-modulated standing wave lattice beyond the internal dynamics are investigated. Based on a simple effective model, we identify a diversity of dynamic regimes of atomic motion…
We derive an effective cluster model to address the transport properties of mutually interacting small polarons. We propose a decoupling scheme where the hopping dynamics of any given particle is determined by separating out explicitly the…
We deal with two following classes of equilibrium stochastic dynamics of infinite particle systems in continuum: hopping particles (also called Kawasaki dynamics), i.e., a dynamics where each particle randomly hops over the space, and…
We introduce an event-driven simulation scheme for overdamped dynamics of frictionless hard spheres subjected to external forces, neglecting hydrodynamic interactions. Our event-driven approach is based on an exact equation of motion which…
Be it to aerate a glass of wine before tasting, to accelerate a chemical reaction or to cultivate cells in suspension, the "swirling" (or orbital shaking) of a container ensures good mixing and gas exchange in an efficient and simple way.…
The time-dependent surface flux method developed for the description of electronic spectra [L. Tao and A. Scrinzi, New J. Phys. 14, 013021 (2012); A. Scrinzi, New J. Phys. 14, 085008 (2012)] is extended to treat dissociation and…
The Born-Oppenheimer (BO) approximation has shaped our understanding on molecular dynamics microscopically in many physical and chemical systems. However, there are many cases that we must go beyond the BO approximation, particularly when…