相关论文: Surface Hopping Dynamics Including Intersystem Cro…

Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. Here we introduce a deterministic and time-reversible…

A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…

In solar physics, a severe numerical challenge for modern simulations is properly representing a transition region between the million-degree hot corona and a much cooler plasma of about 10000 K (e.g., the upper chromosphere or a…

The (stationary) Schr\"{o}dinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic, this approach is very powerful and used…

We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…

We report the development of programs for on-the-fly surface hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces computed by multistate multireference perturbation theory (XMS-CASPT2) with full…

The dynamics of complex systems often involve thermally activated barrier crossing events that allow these systems to move from one basin of attraction on the high dimensional energy surface to another. Such events are ubiquitous, but…

It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Fermi's golden rule and Marcus theory. To…

We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…

Adiabatic following has been an widely-employed technique for achieving near-complete population transfer in a `two-level' quantum mechanical system. The theoretical basis, however, could be generalized to a broad class of systems…

The nonadiabatic transition probabilities in the two-level systems are calculated analytically by using the monodromy matrix determining the global feature of the underlying differential equation. We study the time-dependent 2x2 Hamiltonian…

While various parameterizations of vertical turbulent fluxes at different levels of complexity have been proposed, each has its own limitations. For example, simple first-order closure schemes such as the K-Profile Parameterization (KPP)…

Honeycomb lattice can support electronic states exhibiting Dirac energy dispersion, with graphene as the icon. We propose to derive nontrivial topology by grouping six neighboring sites of honeycomb lattice into hexagons and enhancing the…

Computer simulation of the hopping charge transport in disordered organic materials has been carried out explicitly taking into account charge-charge interactions. This approach provides a possibility to take into account dynamic…

Stochastic nonlinear dynamical systems can undergo rapid transitions relative to the change in their forcing, for example due to the occurrence of multiple equilibrium solutions for a specific interval of parameters. In this paper, we…

We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…

We study the process of nonlinear stimulated Raman adiabatic passage within a classical mean-fieldframework. Depending on the sign of interaction, the breakdown of adiabaticity in the interactingnonintegrable system is not related to…

Recurrence is a fundamental characteristic of dynamical systems with complicated behavior. Understanding the inner structure of recurrence is challenging, especially if the system has many degrees of freedom and is subject to noise. We…

The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing…

This paper studies geometric structures on noncommutative hypersurfaces within a module-theoretic approach to noncommutative Riemannian (spin) geometry. A construction to induce differential, Riemannian and spinorial structures from a…