Related papers: Nonadiabatic vibronic effects in single-molecule j…
We present a Green's function based treatment of the effects of electron-phonon coupling on transport through a molecular quantum dot in the quantum limit. Thereby we combine an incomplete variational Lang-Firsov approach with a…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon…
We study the role of non-adiabatic Holstein electron-phonon coupling on the neutral-ionic phase transition of charge transfer crystals which can be tuned from continuous to discontinuous, using exact numerical diagonalization. The variation…
We consider the non-equilibrium dynamics of a molecular level interacting with local phonon modes in the case of a strong polaronic shift which prevents a perturbative treatment of the problem. Instead, we find that in an adiabatic regime…
We theoretically analyze the spectrum of a magnetic molecule when its charge and spin can couple to the molecular vibrations. More specifically, we show that the interplay between charge-vibron and spin-vibron coupling leads to a…
Understanding the current-induced vibrational dynamics in molecular nanojunctions is critical for gaining insight into the stability of such systems. While it is well known that Joule heating at higher bias voltages plays an important role…
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We present a theoretical study of the impact of an electrostatic field combined with non-resonant linearly polarized laser pulses on the rotational dynamics of linear molecules. Within the rigid rotor approximation, we solve the…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
A confined system of non-interacting electrons, subject to the combined effect of a time-dependent potential and different external chemical-potentials, is considered. The current flowing through such a system is obtained for arbitrary…
We study transport properties of a strongly correlated monoatomic chain coupled to metallic leads. Our system is described by tight binding Hubbard-like model in the limit of strong on-site electron-electron interactions in the wire. The…
Anomalously large linear and quadratic Zeeman shifts are measured for weakly bound ultracold $^{88}$Sr$_2$ molecules near the intercombination-line asymptote. Nonadiabatic Coriolis coupling and the nature of long-range molecular potentials…
We consider transport through a vibrating molecular quantum dot contacted to macroscopic leads acting as charge reservoirs. In the equilibrium and nonequilibrium regime, we study the formation of a polaron-like transient state at the…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…
We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…