Related papers: Calculation of Band Structure Using Local Sampling…
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…
We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Integral form of the space-time-fractional Schr\"odinger equation for the scattering problem in the fractional quantum mechanics is studied in this paper. We define the fractional Green's function for the space-time fractional Schrodinger…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…
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…
The effective response depends sensitively on composite microstructure due to large fluctuations in the local electric field. For metallic clusters embedded in a dielectric host, the local field distributions are extremely inhomogeneous in…
Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…
A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport…
Optimal sampling of non band-limited functions is an issue of great importance that has attracted considerable attention. We propose to tackle this problem through the use of a frequency warping: First, by a nonlinear shrinking of…
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…
Using the Wilson formulation of lattice gauge theories, a gauge invariant grid discretization of a one-particle Hamiltonian in the presence of an external electromagnetic field is proposed. This Hamiltonian is compared both with that…
Shell corrections of the finite deformed Woods-Saxon potential are calculated using the Green's function method and the generalized Strutinsky smoothing procedure. They are compared with the results of the standard prescription which are…
We give a general method to calculate photonic band structure in the form of wave number $k$ as a function of frequency $\omega$, which is required whenever we want to calculate signal intensity related with photonic band structure. This…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
We discuss a method based on a segmentary approximation of solutions of the Schr\"odinger by quadratic splines, for which the coefficients are determined by a variational method that does not require the resolution of complicated algebraic…
The diagram technique for the one-band Hubbard model is formulated for the case of moderate to strong Hubbard repulsion. The expansion in powers of the hopping constant is expressed in terms of site cumulants of electron creation and…
Practical methods to compute dipole strengths for a three-body system by using a discretized continuum are analyzed. New techniques involving Green's function are developed, either by correcting the tail of the approximate wave function in…