Related papers: Quantum-classical Dynamics of Vibration-Induced Au…
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…
Very recently [Phys. Rev. E 82, 021921 (2010)] a simple mechanism was presented by which a molecule subjected to forced oscillations, out of thermal equilibrium, can maintain quantum entanglement between two of its quantum degrees of…
Time-resolved investigations of ultrafast electronic and molecular dynamics were not possible until recently. The typical time scale of these processes is in the picosecond to attosecond realm. The tremendous technological progress in…
Cold molecules are important for many applications, from fundamental precision measurements, quantum information processing, quantum-controlled chemistry, to understanding the cold interstellar medium. Molecular ions are known to be cooled…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
A major challenge in nonadiabatic molecular dynamics is to automatically and objectively identify the key reaction coordinates that drive molecules toward distinct excited-state decay channels. Traditional manual analyses are inefficient…
The coupling of active, self-motile particles to topological constraints can give rise to novel non-equilibrium dynamical patterns that lack any passive counterpart. Here we study the behavior of self-propelled rods confined to a compact…
This article is meant to formulate the equations of motion of an electron in a cavity magnetron using action-angle variables. This means following the electron's path on its way from a cylindrical cathode moving toward a co-axial…
Self-propelled particles can navigate complex environments, including viscous fluid interfaces with curved geometries. In this work, we study the emergent dynamics of a suspension of self-propelled particles confined to a stationary curved…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
Dynamics in correlated quantum matter is a hard problem, as its exact solution generally involves a computational effort that grows exponentially with the number of constituents. While a remarkable progress has been witnessed in recent…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
We develop a trajectory-based approach for excited-state molecular dynamics simulations of systems subject to an external periodic drive. We combine the exact-factorization formalism, allowing to treat electron-nuclear systems in…
We discuss a method to follow step-by-step time evolution of atomic and molecular systems based on QED (Quantum Electrodynamics). Our strategy includes expanding the electron field operator by localized wavepackets to define creation and…
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 angular momentum of molecules, or, equivalently, their rotation in three-dimensional space, is ideally suited for quantum control. Molecular angular momentum is naturally quantized, time evolution is governed by a well-known Hamiltonian…
The spin-boson model, involving spins interacting with a bath of quantum harmonic oscillators, is a widely used representation of open quantum systems. Trapped ions present a natural platform for simulating the quantum dynamics of such…
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…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…