Related papers: Extended Si defects
Non-Hermitian systems generically have complex energies, which may host topological structures, such as links or knots. While there has been great progress in experimentally engineering non-Hermitian models in quantum simulators, it remains…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
The energy level spacing distribution of a tight-binding hamiltonian is monitored across the mobility edge for a fixed disorder strength. Any mixing of extended and localized levels is avoided in the configurational averages, thus…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
The paper is devoted to the effects of superconducting pairing in small metallic grains. It turns out that at strong superconducting coupling and in the limit of large Thouless conductance one can explicitly determine the low energy…
InteGriTy is a software package that performs topological analysis following AIM approach on electron densities given on 3D grids. Use of tricubic interpolation is made to get the density, its gradient and hessian matrix at any required…
For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the…
In the empirical tight-binding approach we study the electronic states in spherical SiGe nanocrystals embedded in SiO2 matrix. The energy and valley structure is obtained as a function of Ge composition and nanocrystal size. The…
The work is devoted to the formation energy calculations of intrinsic defects in silicon based on the GW method and the Galitskii-Migdal formula. The two methods for calculating the electronic response function are applied. The first one…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
A closed form expression for the three-electron Hylleraas integral involving the inverse quadratic power of one inter-particle coordinate is obtained, and recursion relations are derived for positive powers of other coordinates. This result…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
It is shown that detailed and accurate information about the mass spectrum of the massive Schwinger model can be obtained using the technique of strong-coupling series expansions. Extended strong-coupling series for the energy eigenvalues…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…
We consider a low-energy effective theory of the next-to-minimal supersymmetric Standard Model by decoupling all scalar states except one Higgs doublet and the complex gauge singlet. The mass spectrum of the resulting singlet-extended…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
Nanostructures, such a quantum dots or nanoparticles, made of three-dimensional topological insulators (3DTIs) have been recently attracting increasing interest, especially for their optical properties. In this paper we calculate the energy…