Related papers: Tight-binding 'dihedral orbitals' approach to elec…
Electronic transmission in bent quantum wires modeled by the tight binding Hamiltonian, and clamped between ideal, semi-infinite leads is studied. The effect of `bending' the chain is simulated by introducing a non-zero hopping between the…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
An extension of the Heisenberg Hamiltonian is discussed, that allows to go beyond the standard bilinear spin Hamiltonian taking into account various contributions due to multispin interactions having both chiral and non-chiral character.…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
Biological networks are customarily described as structurally robust. This means that they often function extremely well under large forms of perturbations affecting both the concentrations and the kinetic parameters. In order to explain…
We investigate a flexible polymer chain made up of chiral active Brownian particles in two dimensions using computer simulations. In the presence of chiral active Brownian forces, the radius of gyration of the chain reduces significantly.…
Using the tight-binding method and the Landauer-B\"{u}ttiker conductance formalism, we demonstrate that a multiply connected armchair carbon nanotube with a mirror-reflection symmetry can sustain an electron current of the $\pi$-bonding…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
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…
Cooperativity plays an important role in the action of proteins bound to DNA. A simple, mechanical mechanism for cooperativity, in the form of a tension-mediated interaction between proteins bound to DNA at two different locations is…
An investigation on the properties of electronic states of a tight-binding Hamiltonian on the Apollonian network is presented. This structure, which is defined based on the Apollonian packing problem, has been explored both as a complex…
The capabilities of the functional-analytic and of the functional-integral approach for the construction of the Hamiltonian as a self-adjoint operator on Hilbert space are compared in the context of non-relativistic quantum mechanics.…
We present a theoretical method for the design and optimization of quantum corrals with specific electronic properties. Taking advantage that spins are subject to a RKKY interaction that is directly controlled by the scattering of the…
Precise algorithms capable of providing controlled solutions in the presence of strong interactions are transforming the landscape of quantum many-body physics. Particularly exciting breakthroughs are enabling the computation of non-zero…
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We develop an analytic formalism to describe dipole radiation near the Dirac cone of a two-dimensional photonic crystal slab. In contrast to earlier work, we account for all polarization effects and derive a closed-form expression for the…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…