Related papers: Calculating the Energy Band Structure Using Sampli…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
A mechanism to modify the energy band structure is proposed by considering a chain of periodic scatterers forming a linear lattice around which an external cylindrical trapping potential is applied along the chain axis. When this trapping…
We have performed a numerical solution for band structure of an Abrikosov vortex lattice in type-II superconductors forming a periodic array in two dimensions for applications of incorporating the photonic crystals concept into…
The main problem in theoretical analysis of structures with strong confinement is the fact that standard mathematical tools: differential equations and Fourier's transformations are no longer applicable. In this paper we have demonstrated…
We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We develop an approach to design, engineer, and measure band structures in a synthetic crystal composed of electric circuit elements. Starting from the nodal analysis of a circuit lattice in terms of currents and voltages, our Laplacian…
We present results towards the calculation of the pion electric form factor and structure function on a $16^3\times 24$ lattice using charge overlap. By sacrificing Fourier transform information in two directions, it is seen that the…
Quantum algorithms are well-suited to calculate estimates of the energy spectra for spin lattice systems. These algorithms are based on the efficient calculation of the discrete Fourier components of the density of states. The efficiency of…
The topology, the symmetry involving the shape of dielectric cylinders, and the lattice structure are among the most important ingredients in the architecture of photonic crystals. In this paper, we present a systematic derivation of the…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
We propose a Gauss-Legendre quadrature based sampling on the rotation group for the representation of a band-limited signal such that the Fourier transform (FT) of a signal can be exactly computed from its samples. Our figure of merit is…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Evaluation of internal energy and the inter-atomic or ionic interactions in a crystal lattice usually requires precise calculation of lattice sums. This in the case of small nano-particles (as space-limited domains) presents several…
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly depends on the choice of the simulation cell, i.e.,…
Certain lattices with specific geometries have one or more spectral bands that are strictly flat, i.e. the electron energy is independent of the momentum. This can occur robustly irrespective of the specific couplings between the lattices…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
We present a two-step method specifically tailored for band structure calculation of the small-angle moir\'{e}-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field…
Flexible boundary condition methods couple an isolated defect to bulk through the bulk lattice Green's function. The inversion of the force-constant matrix for the lattice Green's function requires Fourier techniques to project out the…
Theoretical quest of flat-band tight-binding models usually relies on lattice structures on which electrons reside. Typical examples of candidate lattice structures include the Lieb-type lattices and the line graphs. Meanwhile, there can be…