Related papers: Strong correlation effects in diatomic molecular e…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The effect of electron-lattice interaction is studied for a strongly correlated electron system described by the two-band Hubbard model. A two-fold effect of electron-lattice interaction is taken into account: in non-diagonal terms, it…
Very large anisotropies in transport quantities have been observed in the presence of very small in-plane structural anisotropy in many strongly correlated electron materials. By studying the two-dimensional Hubbard model with…
It is widely admitted that the helical conformation of certain chiral molecules may induce a sizable spin selectivity observed in experiments. Spin selectivity arises as a result of the interplay between a helicity-induced spin-orbit…
We study how the conductance of a quantum point contact is affected by spin-orbit interactions, for systems at zero temperature both with and without electron-electron interactions. In the presence of spin-orbit coupling, tuning the…
The effects of different contact geometries, bond dimerization, and gate voltage on quantum transport through a C$_{60}$ molecule are studied by the Landauer-B\"{u}ttiker formula based on the Green's function technique. It is shown that the…
We performed studies of coherent electronic transport through a single walled carbon nanotube. In the calculations multiple scattering on the contacts and interference processes were taken into account. Conductance is a composition of…
We explicitly account for electron-electron interactions when modeling low-dimensional helical organic molecules. We show that competition between various hopping channels, together with interaction-induced double- and superexchange…
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…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…
A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon…
We present a theory of single-electron tunneling transport through a ferromagnetic nanoparticle in which particle-hole excitations are coupled to spin collective modes. The model employed to describe the interaction between quasiparticles…
We investigate the influence of electron-electron interactions on the conductance of two-dimensional disordered spinless electrons. By using an efficient numerical method which is based on exact diagonalization in a truncated basis of…
We present a detailed study of the conduction properties of a molecular wire where hopping processes between electronic sites are coupled to a vibrational mode of the molecule. The latter is sandwiched between two electronic leads at finite…
Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
The influence of the interaction between electrons on the Aharonov-Bohm effect is investigated in the framework of the Hubbard model. The repulsion between electrons associated with strong correlation is compared with the case of attraction…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…