Related papers: Nonadiabatic vibronic effects in single-molecule j…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This…
In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological…
The current-induced vibrational dynamics is a key factor determining the stability of molecular nanojunctions. Beyond conventional Joule heating, a different mechanism caused by nonconservative current-induced forces has been predicted for…
We investigate the non-equilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are…
Recent progress in the field of molecular electronics has revealed the fundamental importance of the coupling between the electronic degrees of freedom and specific vibrational modes. Considering the examples of a molecular dimer and a…
Vibrationally coupled electron transport through single-molecule junctions is considered. Reviewing our recent theoretical work, we show that electron-hole pair creation processes represent the key to understand the vibrational excitation…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…
The calculation of the nonlinear conductance of a single-molecule junction is revisited. The self energy on the junction resulting from the electron-phonon interaction has at low temperatures logarithmic singularities (in the real part) and…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
We perform simulations for transport and nontrivial fusion of Majorana zero modes in topological superconducting quantum wires. We uncover interesting behaviors of nonadiabatic transition associated with the transport through…
We analyze the effect of electron-phonon coupling on the full counting statistics of a molecular junction beyond the lowest order perturbation theory. Our approach allows to take into account analytically the feedback between the…
We compare the semiclassical description of NEMS within and beyond the adiabatic approximation. We consider a NEMS model which contains a single phonon (oscillator) mode linearly coupled to an electronic few-level system in contact with…
Large amplitude collective motion is investigated for a model pairing Hamiltonian containing an avoided level crossing. A classical theory of collective motion for the adiabatic limit is applied utilising either a time-dependent mean-field…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
The ground state polaron potential of 1D lattice of two-level molecules with spinless electrons and two Einstein phonon modes with quantum phonon-assisted transitions between the levels is found anharmonic in phonon displacements. The…
Most microscopic descriptions of structural dynamics assume the Born-Oppenheimer separation, where electrons adjust adiabatically to ionic motion. When this separation breaks down, electronic and lattice degrees of freedom can evolve on…
We present the first numerically exact study of a polaron with quadratic coupling to the oscillator displacement, using two alternative methodological developments. Our results cover both anti-adiabatic and adiabatic regimes and the entire…