Related papers: Calculation of Band Structure Using Local Sampling…
We calculate the inelastic scattering probabilities in the wide band limit of a local polaron model with quadratic coupling to bosons. The central object is a two-particle Green function which is calculated exactly using a purely algebraic…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
Bloch wavefunctions are used to derive dispersion relations for water wave propagation in the presence of an infinite array of periodically arranged surface scatterers. For one dimensional periodicity (stripes), band gaps for wavevectors in…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
The approximation of the eigenvalues and eigenfunctions of an elliptic operator is a key computational task in many areas of applied mathematics and computational physics. An important case, especially in quantum physics, is the computation…
We report ab initio calculations of the electronic band structure, the corresponding optical spectra, and the phonon dispersion relations of trigonal alpha-HgS (cinnabar). The calculated dielectric functions are compared with unpublished…
The motion of a small compact object in a curved background spacetime deviates from a geodesic due to the action of its own field, giving rise to a self-force. This self-force may be calculated by integrating the Green function for the wave…
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…
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 have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…
In this paper, we present a powerful method (Atomistic Green's Function, AGF) for calculating the effective Hamiltonian of acoustic and elastic wave-scatterers. The ability to calculate the effective Hamiltonian allows for the study of…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
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 have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
This paper concerns the numerical simulation of time domain inverse acoustic scattering problems with a point-like scatterer, multiple point-like scatterers or normal size scatterers. Based on the Green's function and the application of the…
In this paper we apply variational energy band theory to a form of the Holstein Hamiltonian in which the influence of lattice vibrations (optical phonons) on both local site energies (local coupling) and transfers of electronic excitations…
We present a new method to derive low-lying N-dimensional quantum wave functions by quadrature along a single trajectory. The N-dimensional Schroedinger equation is cast into a series of readily integrable first order ordinary differential…
Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…