Related papers: Nonadiabatic vibronic effects in single-molecule j…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
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…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
Experiments studying vibrational effects on electronic transport through single molecules have observed several seemingly inconsistent behaviors, ranging from up to 30 harmonics of a vibrational frequency in one experiment, to an absence of…
We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agra\"it et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants,…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
Nonadiabatic phenomena are investigated in the rovibrational motion of molecules confined in an infrared cavity. Conical intersections (CIs) between vibrational polaritons, similar to CIs between electronic polaritonic surfaces, are found.…
We study the generation of electronic ring currents in the presence of nonadiabatic coupling using circularly polarized light. For this, we introduce a solvable model consisting of an electron and a nucleus rotating around a common center…
As a step towards a more realistic modeling of vibrations in single-molecule devices, we investigate the effects of charge-dependent vibrational frequencies and anharmonic potentials on electronic transport. For weak phonon relaxation, we…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
The vibronic mixing by an odd-parity vibrational mode of two opposite-parity nearly-degenerate electronic states at a molecular site may drive the small polaron off-center. An associated electric dipole may occur due to broken inversion…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…