Related papers: Quantum interference effects in electron transport…
Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonable computational cost. In this work we present a new…
Recent breakthroughs in quantum-dot circuit-quantum-electrodynamics (circuit-QED) systems are important both from a fundamental perspective and from the point of view of quantum photonic devices. However, understanding the applications of…
In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function (GF), density of states (Dos) and the coherent transmission…
A nano-system in which electrons interact and in contact with Fermi leads gives rise to an effective one-body scattering which depends on the presence of other scatterers in the attached leads. This non local effect is a pure many-body…
We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…
We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…
We give a detailed discussion of the Quantum Interference Effect Transistor (QuIET), a proposed device which exploits interference between electron paths through aromatic molecules to modulate current flow. In the off state, perfect…
Atomistic density functional theory (DFT) calculations of the capacitance between a metallic cylindric gate and a carbon nanotube (CNT) are reported. Results stressing the predominant effect of quantum capacitance in limiting or even…
The conductance through a mesoscopic system of interacting electrons coupled to two adjacent leads is conventionally derived via the Keldysh nonequilibrium Green's function technique, in the limit of noninteracting leads [see Y. Meir…
We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…
The interplay between interference effects and electron-electron interactions in electron transport through an interacting double quantum dot system is investigated using a hierarchical quantum master equation approach which becomes exact…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
We study the temperature-dependent quantum correction to conductivity due to the interplay of spin density fluctuations and weak disorder for a two-dimensional metal near an antiferromagnetic (AFM) quantum critical point. AFM spin density…
We report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We developed a nonequilibrium vertex correction (NVC) theory to handle the…
Quantum interferometers are powerful tools for probing the wave-nature and exchange statistics of indistinguishable particles. Of particular interest are interferometers formed by the chiral, one-dimensional (1D) edge channels of the…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Conjugated molecules are materials which are widely studied and developed for molecular electronic technologies focusing on single molecule devices. In this paper we observed the molecular conductance of single molecule based on n phenyl…
In this dissertation we use sophisticated numerical methods in order to examine ground-state (GS) properties of two types of quantum systems with electron electron interactions: A quantum dot (QD) and a nano-wire. In the first half of the…
It is shown that quantum effects play determining role in nitrogen adatom diffusion due to several different factors. This could be related to the change of the energy of the quantum states and also due to the redistribution of electrons…