Related papers: A model for dynamical solvent control of molecular…
We develop a general theory of non-equilibrium states based on the Keldysh formalism, in particular, for charged-particle systems under static uniform electromagnetic fields. The Dyson equation for the uniform stationary state is rewritten…
The real-time dynamics of interacting electrons out of equilibrium contains detailed microscopic information about electronically correlated materials, which can be read out with time-resolved optical spectroscopy. The reflectivity that is…
A recently introduced particle-based model for fluid dynamics with effective excluded volume interactions is analyzed in detail. The interactions are modeled by means of stochastic multiparticle collisions which are biased and depend on…
We explore electron transport through a quantum dot coupled to the source and drain charge reservoirs We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the dot occuring when we…
We derive formal expressions of time-dependent energy and heat currents through a nanoscopic device using the Keldysh nonequilibrium Green function technique. Numerical results are reported for a metal/dot/metal junction where the dot level…
We theoretically study the nonequilibrium thermoelectric transport properties of a strongly-correlated molecule (or quantum dot) embedded in a tunnel junction. Assuming that the coupling of the molecule to the contacts is asymmetric, we…
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 generalized dynamical mean-field approach for the nonequilibrium physics of a strongly correlated system in the presence of a time-dependent external field. The Keldysh Green's function formalism is used to study the…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
We investigate the nonequilibrium transport properties of a double quantum dot system connected in parallel to two leads, including intradot electron-electron interaction. In the absence of interactions the system supports a bound state in…
We obtain by invariance arguments the relativistic and non-relativistic invariant dynamical equations of a classical model of a spinning electron. We apply the formalism to a particular classical model which satisfies Dirac's equation when…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
We study the out-of-equilibrium current through an interacting quantum dot modelled as an Anderson impurity contacted by two BCS superconductors held at fixed voltage bias. In order to account for multiple Andreev reflections, we develop a…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
We study the electron transport through the quantum dot coupled to the normal metal and BCS-like superconductor (N - QD - S) in the presence of the Kondo effect and Andreev scattering. The system is described by the single impurity Anderson…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
The nonequilibrium Dyson (or Kadanoff-Baym) equation, which is an equation of motion with long-range memory kernel for real-time Green functions, underlies many numerical approaches based on the Keldysh formalism. In this paper we map the…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…