Related papers: Different Flavors of Exact-Factorization-Based Mix…
The exact factorization approach, originally developed for electron-nuclear dynamics, is extended to light-matter interactions within the dipole approximation. This allows for a Schrodinger equation for the photonic wavefunction, in which…
We investigate detailed balance for a quantum system interacting with thermal radiation within mixed quantum-classical theory. For a two-level system coupled to classical radiation fields, three semiclassical methods are benchmarked: (1)…
The mapping approach addresses the mismatch between the continuous nuclear phase space and discrete electronic states by creating an extended, fully continuous phase space using a set of harmonic oscillators to encode the populations and…
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…
We study the occurrence of factorization in polarized and unpolarized observables in coincidence quasi-elastic electron scattering. Starting with the relativistic distorted wave impulse approximation, we reformulate the effective momentum…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
A one-dimensional model of electrons locally coupled to spin-1/2 degrees of freedom is studied by numerical techniques. The model is one in the class of $dynamic$ $Hubbard$ $models$ that describe the relaxation of an atomic orbital upon…
Starting from the Schr\"odinger-equation of a composite system, we derive unified dynamics of a classical harmonic system coupled to an arbitrary quantized system. The classical subsystem is described by random phase-space coordinates…
We theoretically model the electronic dynamics of a coupled quantum dot pair in a static electric field. We then investigate the possibility of polarization-entangled photon emission from the radiative cascade of the molecular biexciton…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
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…
Quantum polarization is investigated by means of a trajectory picture based on the Bohmian formulation of quantum mechanics. Relevant examples of classical-like two-mode field states are thus examined, namely Glauber and SU(2) coherent…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
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…
The dynamics of an electronic system interacting with an electromagnetic field is investigated within mixed quantum-classical theory. Beyond the classical path approximation (where we ignore all feedback from the electronic system on the…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…