Related papers: A coupled-trajectory quantum-classical approach to…
The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dynamics, unfolding in the space of coupled…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
The decoherence of nonclassical motional states of a trapped $^9 {\rm Be^+}$ ion in a recent experiment is investigated theoretically. Sources of decoherence considered here destroy the characteristic coherent quantum dynamics of the system…
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions in the adiabatic representation. Popular mixed…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method 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…
In quantum mechanics it is often required to describe in a semiclassical approximation the motion of particles moving within a given energy band. Such a representation leads to the appearance of an analogues of fictitious forces in the…
The origin of non-classicality in physical systems and its connection to distinctly quantum features such as entanglement and coherence is a central question in quantum physics. This work analyses this question theoretically and…
A novel method of coherent manipulation of the electron tunneling in quantum-dots is proposed, which utilizes the quantum interference in nonadiabatic double-crossing of the discrete energy levels. In this method, we need only a smoothly…
We address decoherence and classicalization of continuous-time quantum walks (CTQWs) on graphs. In particular, we investigate three different models of decoherence, and employ the quantum-classical (QC) dynamical distance as a figure of…
The conditions under which an open quantum mechanical system may be described by mixed quantum-classical dynamics are investigated. Decoherence is studied using influence functional methods in a model composite quantum system comprising two…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
I give a pedagogical overview of decoherence and its role in providing a dynamical account of the quantum-to-classical transition. The formalism and concepts of decoherence theory are reviewed, followed by a survey of master equations and…
We develop an analytical model for describing the dynamics of a donor-based charge quantum bit (qubit). As a result, the quantum decoherence of the qubit is analytically obtained and shown to reveal non-Markovian features: The decoherence…
In order to alleviate the computational costs of fully quantum nonadiabatic dynamics, we present a mixed quantum-classical (MQC) particle method based on the theory of Koopman wavefunctions. Although conventional MQC models often suffer…
We study dynamics of quantum open systems, paying special attention to those aspects of their evolution which are relevant to the transition from quantum to classical. We begin with a discussion of the conditional dynamics of simple…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…
We develop a notion of stochastic quantum trajectories. First, we construct a basis set of trajectories, called elementary trajectories, and go on to show that any quantum dynamical process, including those that are non-Markovian, can be…