Related papers: Numerically exact, time-dependent study of correla…
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…
We have examined the electrical transport in disordered molecular solids. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge transport in…
Modeling of electron transport through organic molecules is presented in order to interpret the experimental data of Rosink et al. [PRB 62, 10459 (2000)]. Such results are understand as coherent off-resonance tunneling through the junction…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
We have investigated the charge carrier transport in organic molecular semiconductors. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
Various auxiliary-particle approaches to treat electron correlations in many-electron models are analyzed. Applications to copper-oxide layered systems are discussed. The ground-state magnetic phase diagrams are considered within the…
We investigate the electron transport properties of a model magnetic molecule formed by two magnetic centers whose exchange coupling can be altered with a longitudinal electric field. In general we find a negative differential conductance…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
The role of electronic correlations in Condensed Matter is at the heart of various important systems, like magnetic materials, superconductors, topological materials, optical lattices, etc. Electronic correlations are those which change the…
A transport methodology to study the electron transport between quantum dots arrays based in Transfer Hamiltonian approach is presented. The interactions between the quantum dots and between the quantum dots and the electrodes are…
We examine the impact of a complex absorbing potential on electron transport, both in the continuum and on a lattice. This requires the use of non-Hermitian Hamiltonians; the required formalism is briefly outlined. The lattice formulation…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
The spinless Falicov-Kimball model exhibits outside the particle-hole symmetric point different stable nonhomogeneous charge orderings. These include the well known charge stripes and a variety of orderings with phase separated domains,…
Hamiltonian and Schrodinger evolution equations on finite-dimensional projective space are analyzed in detail. Hartree-Fock (HF) manifold is introduced as a submanifold of many electron projective space of states. Evolution equations, exact…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…