Related papers: On transition rates in surface hopping
We investigate two well-known approaches for extending the fewest switches surface hopping (FSSH) algorithm to periodic time-dependent couplings. The first formalism acts as if the instantaneous adiabatic electronic states were standard…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
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…
We determine the propagation properties of a quantum particle in a d-dimensional lattice with hopping disorder, delta-correlated in time. The system is delocalized: the averaged transition probability shows a diffusive behavior. Then,…
We study topological transport in the steady state of a quantum particle hopping on a one-dimensional lattice in the presence of dissipation. The model exhibits a rich phase structure, with the average particle velocity in the steady state…
We propose a method which combines the quantum-classical mapping approach to surface hopping (MASH) with the dissipative quantum dynamics of the Lindblad master equation. Like conventional surface-hopping methods, our approach is based on…
We study nuclear propagation through avoided crossings of electron energy levels. We construct a surface hopping semigroup, which gives an Egorov-type description of the dynamics. The underlying time-dependent Schroedinger equation has a…
The main objective of this and its accompanying articles is to derive a mathematical theory associated with the thermohaline circulations (THC). This article provides a general transition and stability theory for the Boussinesq system,…
Charge transport in disordered organic semiconductors occurs by hopping of charge carriers between localized sites that are randomly distributed in a strongly energy dependent density of states. Extracting disorder and hopping parameters…
In attempt to settle the apparent disagreements between different experimental results, transport data near quantum Hall transitions are interpreted by identifying two distinct conduction regimes. The ``classical'' regime, dominated by…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
The dynamics of open quantum systems is determined by avoided and true crossings of eigenvalue trajectories of a non-Hermitian Hamiltonian. The phases of the eigenfunctions are not rigid so that environmentally induced spectroscopic…
The decay of metastable states is dominated by quantum tunneling at low temperatures and by thermal activation at high temperatures. The escape rate of a particle out of a square well is calculated within a semi-classical approximation and…
A nonlinear Landau-Zener model was proposed recently to describe, among a number of applications, the nonadiabatic transition of a Bose-Einstein condensate between Bloch bands. Numerical analysis revealed a striking phenomenon that…
A classical scenario for tipping is that a dynamical system experiences a slow parameter drift across a fold tipping point, caused by a run-away positive feedback loop. We study what happens if one turns around after one has crossed the…
We study the non-Arrhenius behavior of surface diffusion near the second-order phase transition boundary of an adsorbate layer. In contrast to expectations based on macroscopic thermodynamic effects, we show that this behavior can be…
The appearance of topological effects in systems exhibiting a non-trivial topological band structure strongly relies on the coherent wave nature of the equations of motion. Here, we reveal topological dynamics in a classical stochastic…
Particle hopping is a common feature in heterogeneous media. We explore such motion by using the widely applicable formalism of the continuous time random walk and focus on the statistics of rare events. Numerous experiments have shown that…
Su-Schrieffer-Heeger (SSH) model on two-dimensional square lattice exhibits a topological phase transition, which is related to the Zak phase determined by bulk band topology. The strong modulation of electron hopping causes nontrivial…
We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…