Related papers: Quantum interference through gated single-molecule…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
In recent years, Green's function methods have garnered considerable interest due to their ability to target both charged and neutral excitations. Among them, the well-established $GW$ approximation provides accurate ionization potentials…
We construct, using fermionic functional integrals, thermodynamic Green's functions for a weakly coupled fermion gas whose Fermi energy lies in a gap. Estimates on the Green's functions are obtained that are characteristic of the size of…
The determination of ultra-long-range molecular potential curves has been reformulated using the Coulomb Greens function to give a solution in terms of the roots of an analytical determinantal equation. For a system consisting of one…
We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…
Nonequilibrium Green's functions represent a promising tool for describing central nuclear reactions. Even at the single-particle level, though, the Green's functions contain more information that computers may handle in the foreseeable…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
We investigate how short and long electron trajectory contributions to high harmonic emission and their interferences give access to intra-molecular dynamics. In the case of unaligned molecules, we show experimental evidences that the long…
Destructive quantum interference in electron transport through molecules provides an unconventional route for suppressing electric current. In this work we introduce "interference vectors" for each interference and use them to characterize…
The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi 2D systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current…
Sub-wavelength arrays of quantum emitters offer an efficient free-space approach to coherent light-matter interfacing, using ultracold atoms or two-dimensional solid-state quantum materials. The combination of collectively suppressed…
The gauge invariant quark Green's function with a path-ordered phase factor along a straight-line is studied in two-dimensional QCD in the large-Nc limit by means of an exact integrodifferential equation. Its spectral functions are…
In this work, we present an analytical framework for studying antiferromagnetic (AFM) Mott insulating states in the Hubbard model. We first derive an analytical solution for the single-particle Green's functions in the atomic limit. Within…
In this work we study thermoelectric properties of graphene nanoribbons with side-attached organic molecules. By adopting a single-band tight binding Hamiltonian and the Green's function formalism, we calculated the transmission and Seebeck…
The quark-antiquark gauge invariant Green function is studied through its dependence on Wilson loops. The latter are saturated, in the large Nc limit and for large contours, by minimal surfaces. A covariant bound state equation is derived…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime.…
We consider the low energy effective field model of graphene monolayer. Coulomb interactions are taken into account. The model is simulated numerically using the lattice discretization with staggered fermions. The two point fermionic Green…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
We study non-equilibrium electron transport through a quantum dot coupled to metallic leads. We use an alternative equation of motion approach in which we calculate the retarded Green function of the impurity by differentiating Green…