Related papers: Vibronic dynamics in electron continuum -- iterati…
We consider a one dimensional model of an electron in a doubly (or nearly) degenerate band that interacts with elastic distortions. We show that the electron equations of motion reduce to a set of coupled non-linear Schrodinger equations.…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
We have implemented vibronic dynamics for simulations of the third order coherent response of electronic dimers. In the present communication we provide the full and detailed description of the dynamical model, recently used for simulations…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
A full particle simulation study is carried out on a perpendicular collisionless shock with a relatively low Alfven Mach number (M_A=5). In the present study, we have performed a two-dimensional (2D) electromagnetic full particle simulation…
On the basis of the two-site polaron problem, which we solve by exact diagonalization, we analyse the spectral properties of polaronic systems in view of discerning localized from itinerant polarons and bound polaron pairs from an ensemble…
We study the real time dynamics of electron coherence in a double quantum dot two-terminal Aharonov-Bohm geometry, taking into account repulsion effects between the dots' electrons. The system is simulated by extending a numerically exact…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
The absorption spectrum of CO$_2$ in the wavelength range 120\,nm --- 160\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate…
We present a brief analysis of the crossover phase diagram for the decay of a metastable phase in a simple dynamic lattice-gas model of a two-phase system. We illustrate the nucleation-theoretical analysis with dynamic Monte Carlo…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
In the limit of low particle density, electrons confined to a quantum dot form strongly correlated states termed Wigner molecules, in which the Coulomb interaction causes the electrons to become highly localized in space. By using an…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
A one-dimensional Particle-In-Cell Monte Carlo Collisions (PIC-MCC) method has been used to model the development and propagation of ionization waves in neon and argon positive columns. Low current conditions are considered, i.e. conditions…
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…
The dynamics of electrons in the presence of a positive ion is considered for conditions of weak electron-electron couping but strong electron-ion coupling. The equilibrium electron density and electric field time correlation functions are…
We develop a simple continuum model to analyze the vibrational modes of a nanomechanical multi-element structure. In this model, arrays of sub-micron cantilevers located symmetrically on both sides of the central clamped-clamped nanobeam…
By using the complex angular momentum method, we provide a semiclassical analysis of electron scattering by a magnetic vortex of Aharonov-Bohm-type. Regge poles of the $S$-matrix are associated with surface waves orbiting around the vortex…
A theoretical investigation of electron-D2 resonant collisions - via the low lying and the Rydberg states of D2- - is presented for vibrational excitation, dissociative electron attachment and dissociative excitation processes by using the…
Strongly-correlated two-dimensional electrons in coupled semiconductor bilayers display remarkable broken symmetry many-body states under accessible and controllable experimental conditions. In the cases of continuous quantum phase…