Related papers: Effects of electron-phonon interaction on non-equi…
Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
We present a combined treatment of the non-equilibrium dynamics and transport of electrons and phonons by carrying out \textit{ab initio} calculations of the fully coupled electron and phonon Boltzmann transport equations. We find that the…
It is understood that molecular conjugation plays an important role in charge transport through single-molecule junctions. Here, we investigate electron transport through an anthraquinone based single-molecule three-terminal device. With…
We present a theoretical analysis of the effect of inelastic electron scattering on current and its fluctuations in a mesoscopic quantum dot (QD) connected to two leads, based on a recently developed nonperturbative technique involving the…
We study electron transport through a quantum interferometer with side-coupled quantum dots. The interferometer, threaded by a magnetic flux $\phi$, is attached symmetrically to two semi-infinite one-dimensional metallic electrodes. The…
The low-temperature transport properties of a molecule are studied in the field-effect transitor geometry. The molecule has an internal mechanical mode that modulates its electronic levels and renormalizes both the interactions and the…
We report the computation of the Standard Hamiltonian of a coupled electron-phonon system by accurately computing the electron-phonon interaction (EPI) contribution to the total energy. This gives the most accurate ab initio total energy…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
We study the electronic transport in a molecular junction in which each site is coupled to a local phonon bath using the non-equilibrium Green's function method. We observe the length period of the oscillatory conductance in odd-numbered…
In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy differences between polymorphs. We propose and compute a new…
Quantum transport for different models of isomer molecules attached to two semi-infinite leads is studied on the basis of Green's function technique. Electronic transport properties are significantly affected by (a) the relative position of…
The effect of electron-phonon (e-ph) coupling on thermal transport across metal-nonmetal interfaces is yet to be completely understood. In this paper, we use a series of molecular dynamics (MD) simulations with e-ph coupling effect included…
Spin and charge transport through a quantum dot coupled to external nonmagnetic leads is analyzed theoretically in terms of the non-equilibrium Green function formalism based on the equation of motion method. The dot is assumed to be…
Tunnel transport of interacting spin-polarized electrons through a single-level vibrating quantum dot in external magnetic field is studied. By using density matrix method, the current-voltage characteristics and the dependence of…
The question of how localized electrons interact with delocalized electrons is central to many problems at the forefront of solid state physics. The simplest example is the Kondo phenomenon, which occurs when an impurity atom with an…
We study non-equilibrium electronic transport through a quantum dot or impurity weakly coupled to ferromagnetic leads. Based on the rate equation formalism we derive noise spectra for the transport current. We show that due to quantum…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We study correlation effects on the transport through a quantum dot superlattice using a two-dimensional Hubbard model connected to two noninteracting leads. To calculate the zero-temperature conductance away from half-filling, we have used…