Related papers: Block-Diagonalization and f-electron Effects in Ti…
There is so far no clear-cut experimental analysis that can determine whether dipole-dipole interactions enhance or reduce the blocking temperature $T_{B}$ of nanoparticle assemblies. It seems that the samples play a central role in the…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
Strain engineering has emerged as a powerful tool to modify the optical and electronic properties of two-dimensional crystals. Here we perform a systematic study of strained semiconducting transition metal dichalcogenides. The effect of…
In this paper we employ a combined {\it ab initio} and tight-binding approach to obtain the electronic and optical properties of hydrogenated InN nanowires. We first discuss InN band structure for the wurtzite structure calculated at the…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
We investigate the effect of strong interaction in the dressed energy levels of the two level emitters. Strong dipole-dipole interactions give rise to new sidebands in the fluorescence spectrum due to specific couplings among the collective…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We investigate the high-energy behavior of the elastic scattering amplitude using the eikonal and $U$-matrix unitarization schemes. This work extends the analysis in [1] by exploring the sensitivity of the Pomeron and Odderon parameters to…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
Exact diagonalization is a powerful numerical method to study isolated quantum many-body systems. This paper provides a review of numerical algorithms to diagonalize the Hamiltonian matrix. Symmetry and the conservation law help us perform…
We report on a theoreticl study of the electronic structure of quasiperiodic, quasi-one-dimensional systems where fully three dimensional interaction potentials are taken into account. In our approach, the actual physical potential acting…
Immersing a mobile impurity into a many-body quantum system represents a theoretically intriguing and experimentally effective way of probing its properties.In this work, we study the polaron spectral function in various environments,…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…