Related papers: Electron Transfer, Diabatic Couplings and Vibronic…
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
The scattering phase shift of an electron transferred through a quantum dot is studied within a model Hamiltonian, accounting for both the electron--electron interaction in the dot and a finite temperature. It is shown that, unlike in an…
We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctuations of the donor-acceptor energy gap caused by…
In recent years, there has been a push to go beyond Born-Oppenheimer theory and build electronic states from a phase space perspective, i.e. parameterize electronic states by both nuclear position(R) and nuclear momentum(P). Previous…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
While energy band topology in spatial photonic crystals (PCs) and momentum-band topology in temporal crystals have each served as powerful probes of topological phases in their respective domains, their unification in a static platform…
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott-Hubbard…
Crossing the transition energy is always a delicate process, representing a potential source of strong perturbations of the dynamics of charged particle beams in a hadron circular accelerator. Since the first generation of multi-GeV rings,…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
We investigate the structure of a prototypical two-state conical intersection (BeH$_2$) using a phase space electronic Hamiltonian $\hat{H}_{PS}(\bR,\bP)$ that goes beyond the Born-Oppenheimer framework. By parameterizing the electronic…
We study spin-state transition and phase separation involving this transition based on the milti-orbital Hubbard model. Multiple spin states are realized by changing the energy separation between the two orbitals and the on-site Hund…
Electron transfer coupled to a collective vibronic degree of freedom is studied in strongly condensed phase and at lower temperatures where quantum fluctuations are essential. Based on an exact representation of the reduced density matrix…
Electron-hole pairs in organic photovoltaics dissociate efficiently despite their Coulomb-binding energy exceeding thermal energy at room temperature. The electronic states involved in charge separation couple to structured vibrational…
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…
Phase relaxation of electrons transferring through an electromechanical transistor is studied using the Aharonov-Bohm interferometer. With the approach of quantum master equation, the phase properties of an electron are numerically analyzed…