Related papers: Extended Si defects
Recently, an extension of the geodesic equations of motion using the Dark Energy length scale was proposed. Here, we apply this extension to the analyzing the motion of test particles at the galactic scale and longer. A cosmological check…
In this work, we performed tight binding calculations of the electronic structure of III-V semiconductors compounds and their alloys based on the Extended H\"uckel Theory (EHT), where the H\"uckel parameters for the binary compounds were…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
The study of self-gravitating stellar systems has provided important hints to develop tools of analytical mechanics. In the present contribution we review how to exploit detuned resonant normal forms to extract information on several…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
The structures, the electromagnetic transitions, and the beta decay strengths of exotic nuclei are investigated within an extended cluster model. We start by deriving an effective nuclear Hamiltonian within the $S_2$ correlation operator.…
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Analytic and numerical results for quasiperiodic tight-binding models are reviewed, with emphasis on two and three-dimensional models which so far are beyond a mathematically rigorous treatment. In particular, we consider energy spectra of…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…
Full 3D calculations of small two-component Fermi gases under highly-elongated confinement, in which unlike fermions interact through short-range potentials with variable atom-atom s-wave scattering length, are performed using the…
X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For Green's function based methods this can be achieved either by adding a small…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
In the paper (Goloveshkin and Myagkov 2014) we proposed a two-dimensional energy-based model of fragmentation of rapidly expanding cylinder under plane strain conditions. The model allowed one to estimate the average fragment length and the…
We calculate excitation energies for low states of nobelium, including states with open $5f$ subshell. An efficient version of the many-electron configuration-interaction method for treating the atom as a sixteen external electrons system…
The nature of delocalization in a 1D system ruled by a tight-binding Hamiltonian is investigated. Using a local evaluation of the ground state energy, it is shown that the range of the delocalization effects is rather limited. The method is…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
Excitons are electron-hole pairs appearing below the band gap in insulators and semiconductors. They are vital to photovoltaics, but are hard to obtain with time-dependent density-functional theory (TDDFT), since most standard…