Related papers: Calculating the Energy Band Structure Using Sampli…
The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
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…
We present a novel method to predict the fracture surface energy, {\gamma}, of isochemically crystallizing silicate glasses using readily available crystallographic structure data of their crystalline counterpart and tabled diatomic…
We adapt the Coupled Cluster Method to solid state strongly correlated lattice Hamiltonians extending the Coupled Cluster linear response method to the calculation of electronic spectra and obtaining the space-time Fourier transforms of…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
We propose a new method to compute band structures of dispersive photonic crystals. It can treat arbitrarily frequency-dependent, lossy or lossless materials. The band structure problem is first formulated as the eigenvalue problem of an…
The band structure of a novel type of photonic crystal with superconducting constituent elements is calculated numerically via a plane wave expansion. The density of states and the dependence of the width of the photonic gap on the filling…
A first order differential equation of Green's Function, at the origin G(0), for the one- dimensional lattice is derived by simple recurrence relation. Green's Function at site (m)is then calculated in terms of G(0). A simple recurrence…
A new method based on the concept of probability distribution is proposed to analyze the finite volume energy spectrum in lattice QCD. Using synthetic lattice data, we demonstrate that for the channel with quantum numbers of the…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
We define a lattice model for rock, absorbers, and gas that makes it possible to examine the flow of gas to a complicated absorbing boundary over long periods of time. The motivation is to deduce the geometry of the boundary from the time…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Peierls gap is analyzed in case of a two-dimensional lattice under the influence of a magnetic field, in a tight-binding approximation. By using a non-analytic class of potentials, such as the Kohmoto potential in the Harper model,…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
X-ray crystallography (XC) is an experimental technique used to determine three-dimensional crystalline structures. The acquired data in XC, called diffraction patterns, is the Fourier magnitudes of the unknown crystalline structure. To…
We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Parton distribution functions are key quantities for us to understand the hadronic structures in high-energy scattering, but they are difficult to calculate from lattice QCD. Recent years have seen fast development of the large-momentum…