Related papers: Calculating the Energy Band Structure Using Sampli…

In this paper we introduce a novel method of deriving a pairwise potential for protein folding. The potential is obtained by optimization procedure, which simultaneously maximizes the energy gap for {\it all} proteins in the database. To…

We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is…

We present the mathematical and numerical theory for evanescent waves in subwavelength band gap materials. We begin in the one-dimensional case, whereby fully explicit formulas for the complex band structure, in terms of the capacitance…

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…

We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…

The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…

We develop a formalism for the calculation of the frequency band structure of a phononic crystal consisting of non-overlapping elastic spheres, characterized by Lam\'e coefficients which may be complex and frequency dependent, arranged…

In the development of first-principles high-throughput searches for materials with desirable functional properties, there is a clear need for an efficient method to determine the ground state and low-energy alternative structures of…

Second-order structure functions and power spectral densities are popular tools in the study of statistical properties across scales, particularly for the analysis of turbulent flows. Although intimately related, analyses primarily use one…

We show how to use the lattice Green function to calculate capacitances in two dimensions with boundary conditions at infinity. It is shown how to calculate coefficients of capacitance and induction from the lattice Green function. A…

This paper presents an analysis of the band structure of a spacetime potential lattice created by a standing electromagnetic wave. We show that there are energy band gaps. We estimate the effect, and propose a measurement that could confirm…

In this work, we investigate energy bands in a three dimensional simple cubic lattice of contact potential. The energy bands in the first Brillouin Zone are obtained with Ewald's summation method. In comparison with single point potential,…

We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…

Periodic photonic structures enable precise control over the light-matter interaction through band structure engineering. Certain lattice geometries exhibit dispersionless flat bands, characterized by vanishing group velocity and diverging…

Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…

Hofstadter's butterfly, the predicted energy spectrum for non-interacting electrons confined to a two-dimensional lattice in a magnetic field, is one of the most remarkable fractal structures in nature. At rational ratios of magnetic flux…

We propose an iterative method of energy flow shaping in the focal region with the amplitude, phase and polarization modulation of incident light. By using an iterative optimization based on the diffraction calculation with help of the fast…

We present a method for the calculation of photoemission spectra in terms of reduced density matrices. We start from the spectral representation of the one-body Green's function G, whose imaginary part is related to photoemission spectra,…