Related papers: Tight-binding 'dihedral orbitals' approach to elec…
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 interaction between a Rydberg electron and a neutral atom situated inside its extended orbit is described via contact interactions for each atom-electron scattering channel. In ultracold environments, these interactions lead to…
Multiple gaps in the tight-binding band of a pentagonal lattice are found. Unlike the Cairo pentagonal lattice this lattice is made of irregular pentagons with arms of different lengths. The tight-binding Hamiltonian is exactly solved to…
We derive expressions for the electromagnetic Green's function for a layered system using a transfer matrix technique. The expressions we arrive at makes it possible to study symmetry properties of the Green's function, such as reciprocity…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
The rising interest in Dirac materials, condensed matter systems where low-energy electronic excitations are described by the relativistic Dirac Hamiltonian, entails a need for microscopic effective models to analytically describe their…
We present the multi-channel Dyson equation that combines two or more many-body Green's functions to describe the electronic structure of materials. In this work we use it to model photoemission spectra by coupling the one-body Green's…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
One presented some lattice models, while the theoretic derivation has not been found, and the importance of correlation effects has to be emphasized. On the basis of the non-relativistic Hamiltonian from the Dirac equation, we derive in…
We develop in detail a new formalism [as a sequel to the work of T. Champel and S. Florens, Phys. Rev. B 75, 245326 (2007)] that is well-suited for treating quantum problems involving slowly-varying potentials at high magnetic fields in…
Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
We explore spin dependent transport through a magnetic quantum wire which is attached to two non-magnetic metallic electrodes. We adopt a simple tight-binding Hamiltonian to describe the model where the quantum wire is attached to two…
There is extensive current interest about electronic topology in correlated settings. In strongly correlated systems, contours of Green's function zeros may develop in frequency-momentum space, and their role in correlated topology has…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
A polaron model proposed as a possible mechanism for nonlinear conductance [Galperin M, Ratner M A, and Nitzan A 2005 Nano Lett. 5 125-30] is revisited with focus on the differences between the weak and strong molecule-lead coupling cases.…
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…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…
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…