Related papers: Real-time non-adiabatic dynamics in the one-dimens…
We describe vacuum fluctuations and photon-field correlations in interacting quantum mechanical light-matter systems, by generalizing the application of mixed quantum-classical dynamics techniques. We employ the multi-trajectory…
We show that standard Ehrenfest dynamics does not conserve linear and angular momentum when using a basis of truncated adiabatic states. However, we also show that previously proposed effective Ehrenfest equations of…
Following Ehrenfest's approach, the problem of quantum-classical correspondence can be treated in the class of trajectory-coherent functions that approximate as $\h\to 0$ a quantum-mechanical state. This idea leads to a family of systems of…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Following the calculation of optimal energy transfer in thermal environment in our first paper (Wu et al., New J. Phys., 2010, 12, 105012), full quantum dynamics and leading-order `classical' hopping kinetics are compared in the seven-site…
We apply a numerical method based on multi-configurational Ehrenfest tra jectories, and demonstrate converged results for the Choi fidelity of an entangling quantum gate between two two-level systems interacting through a set of bosonic…
We extent the recently developed Multi-Layer Multi-Configuration Time-Dependent Hartree method for Bosons (ML-MCTDHB) for simulating the correlated quantum dynamics of bosonic mixtures to the fermionic sector and establish a unifying…
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean…
We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid interfaces. Specifically, we consider the reduction of O$_2$…
Quantum dynamics (e.g., the Schr\"odinger equation) and classical dynamics (e.g., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a manifold. The difference between both worlds is due to the…
In closed quantum systems, wavepackets can spread exponentially in time due to chaos, forming long-range superpositions in just seconds for ordinary macroscopic systems. A weakly coupled environment is conjectured to decohere the system and…
The Hubbard-Holstein model is one of the central models that describe the competition between electron-electron and electron-phonon interactions. In one dimension and at half-filling, the interplay between an electronic spin-density wave…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
We calculate the time dependent nonequilibrium current through a single level quantum dot strongly coupled to a vibrational mode. The nonequilibrium real time dynamics caused by an instantaneous coupling of the leads to the quantum dot is…
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a…
We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…