Related papers: Tight-binding 'dihedral orbitals' approach to elec…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
We present a solution for the Green's function for the general case of a helical wormlike chain with twist-bend coupling, and demonstrate the applicability of our solution for evaluating general structural and mechanical chain properties.…
We present the Composite Operator Method (COM) as a modern approach to the study of strongly correlated electronic systems, based on the equation of motion and Green's function method. COM uses propagators of composite operators as building…
The energy dependent Green's function for an interface Hamiltonian which interpolates between two and three dimensions can be calculated explicitly. This yields an expression for the density of states on the interface which interpolates…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
By introducing multipe-site correlation functions, we propose a hierarchical Green function approach, and apply it to study the characteristic properties of a 2D square lattice Hubbard model by solving the equation of motions of a…
Topological band theory has transformed our understanding of crystalline materials by classifying the connectivity and crossings of electronic energy levels. Extending these concepts to molecular systems has therefore attracted significant…
We study theoretically the optical properties of quantum tubes, one-dimensional semiconductor nanostructures where electrons and holes are confined to a cylindrical shell. In these structures, which bridge between 2D and 1D systems, the…
A simple model of noninteracting electrons with a separable one-body potential is used to discuss the possible pole structure of single particle Green's functions for fermions on unphysical sheets in the complex frequency plane as a…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
We derive a set of equations expressing the parameters of the magnetic interactions characterizing a strongly correlated electronic system in terms of single-electron Green's functions and self-energies. This allows to establish a mapping…
Applications of the H\"uckel (tight binding) model are ubiquitous in quantum chemistry and solid state physics. The matrix representation of this model is isomorphic to an unoriented vertex adjacency matrix of a bipartite graph, which is…
We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and nonequilibrium Green's functions…
The main chain dihedral angles play an important role to decide the protein conformation. The native states of a protein can be regard as an ensemble of a lot of similar conformations, in different conformations the main chain dihedral…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…