Related papers: Quantum-classical Dynamics of Vibration-Induced Au…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
The dynamics of self-propelled colloidal particles are strongly influenced by their environment through hydrodynamic and, in many cases, chemical interactions. We develop a theoretical framework to describe the motion of confined active…
We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model…
The transport of ultra-cold atoms in magneto-optical potentials provides a clean setting in which to investigate the distinct predictions of classical versus quantum dynamics for a system with coupled degrees of freedom. In this system,…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
We have proposed a method for the dynamic simulation of a collection of self-propelled particles in a viscous Newtonian fluid. We restrict attention to particles whose size and velocity are small enough that the fluid motion is in the…
Chemically powered self-propelled colloids generate a motor force by converting locally a source of energy into directed motion, a process that has been explored both in experiments and in computational models. The use of active colloids as…
We study non-classical pathways and quantum interference in enhanced ionisation of diatomic molecules in strong laser fields using machine learning techniques. Quantum interference provides a bridge, which facilitates intramolecular…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
We review aspects of classical and quantum mechanics of many anyons confined in an oscillator potential. The quantum mechanics of many anyons is complicated due to the occurrence of multivalued wavefunctions. Nevertheless there exists, for…
The understanding of how classical dynamics can emerge in closed quantum systems is a problem of fundamental importance. Remarkably, while classical behavior usually arises from coupling to thermal fluctuations or random spectral noise, it…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
We investigate rotational state changes in a single collision of diatomic molecular ions, polar or apolar, with an atomic ion. Rotational state changes may occur since the angular degree of freedom of the molecular ions interacts with the…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
Using a helium ion hitting various metal surfaces as a model system, we describe a general quantum-kinetic approach for calculating ion-induced secondary electron emission spectra at impact energies where the emission is driven by the…
Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this…
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville von Neumann methodology is used to…
We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…