Related papers: Classical nuclear motion coupled to electronic non…

Many schemes to realize quantum state transfer in spin chains are not robust to random fluctuations in the spin-spin coupling strength. In efforts to achieve robust quantum state transfer, an adiabatic quantum population transfer scheme is…

Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…

We propose a new quantum transition-state theory for calculating Fermi's golden-rule rates in complex multidimensional systems. This method is able to account for the nuclear quantum effects of delocalization, zero-point energy and…

Adiabatically pumped charge, carried by non-interacting electrons through a quantum dot in a turnstile geometry, is studied as function of the strength of the two modulating potentials (related to the conductances of the two point-contacts…

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…

Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…

We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This…

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…

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…

Demonstration of Majorana non-Abelian properties is a major challenge in the field of topological superconductivity. In this work, we propose a minimal device and protocol for testing non-Abelian properties using charge-transfer operations…

The relation between the dynamical properties of a coupled quasiparticle-oscillator system in the mixed quantum-classical and fully quantized descriptions is investigated. The system is considered to serve as a model system for applying a…

The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…

In the context of the exact factorization of the electron-nuclear wave function, the coupling between electrons and nuclei beyond the adiabatic regime is encoded (i) in the time-dependent vector and scalar potentials and (ii) in the…

Quantum systems are typically subject to various environmental noise sources. Treating these environmental disturbances with a system-bath approach beyond weak coupling one must refer to numerical methods as, for example, the numerically…

Mixed quantum-classical methods provide powerful algorithms for the simulation of quantum processes in large and complex systems. The forward-backward trajectory solution of the mixed quantum-classical Liouville equation in the mapping…

We derive a model of quantum-classical hybrids for a simplified model of quantum electrodynamics in the framework of the stochastic variational method. In this model, charged particle trajectories are affected by the interaction with…

We consider adiabatic charge transport through an almost open quantum dot. We show that the charge transmitted in one cycle is quantized in the limit of vanishing temperature and one-electron mean level spacing in the dot. The explicit…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…

We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic limit as the limit of infinite nuclear mass. To this end,…

Following on from our recent work, we investigate a stochastic approach to non-equilibrium quantum spin systems. We show how the method can be applied to a variety of physical observables and for different initial conditions. We provide…