相关论文: Optical Absorption Study by Ab initio Downfolding …

We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…

We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…

Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…

The $\alpha$ phase of $Ga_{2}O_{3}$ is an ultra-wideband semiconductor with potential power electronics applications. In this work, we calculate the low field electron mobility in $\alpha-Ga_{2}O_{3}$ from first principles. The 10 atom unit…

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…

Bridged triarylamines, so-called N-heterotriangulenes (N-HTAs) are promising organic semiconductors for applications in optoelectronic devices. Thereby the electronic structure at organic/metal interfaces and within thin films as well as…

We propose a method for obtaining effective lifetimes of scattering electronic states for avoiding the artificially confinement of the wave function due to the use of incomplete basis sets in time-dependent electronic-structure calculations…

Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates…

We consider N fermions in a two-dimensional harmonic oscillator potential interacting with a very short-range repulsive pair-wise potential. The ground-state energy of this system is obtained by performing a Thomas-Fermi as well as a…

We report the linear optical absorption spectra of aluminum clusters Al$_{n}$ (n=2--5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each…

A perturbation theory scheme in terms of electron hopping, which is based on the Wick theorem for Hubbard operators, is developed. Diagrammatic series contain single-site vertices connected by hopping lines and it is shown that for each…

We present a novel technique for calculating the dielectric response of metal/insulator heterostructures. This scheme allows, for the first time, the fully first-principles calculation of the microscopic properties of thin-film capacitors…

A theoretical model is presented to compute the electronic band structures and optical absorption spectra for twisted incommensurate few-layers graphene (tLFG) systems of arbitrary architecture. This is accomplished using an integrated…

To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…

GaN is a wide-bandgap semiconductor used in high-efficiency LEDs and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapour phase, and oxygen may be included at this stage. Oxidation represents…

Ultracold polar and magnetic ${}^{23}$Na${}^6$Li molecules in the rovibrational ground state of the lowest triplet $a^3\Sigma^+$ electronic state have been recently produced. Here, we calculate the electronic and rovibrational structure of…

Here we report on the characterization of one of the large-volume LaBr$_{3}$:Ce detectors for the ELIGANT project at ELI-NP. The main focus of this work is the response function for high-energy $\gamma$ rays of such detectors. In…

We present ab initio theory for electron reflection spectroscopy of few-layer graphene for arbitrary angles of incidence. The inelastic effects are included in a consistent way using the optical potential retrieved from ab initio…

We present measurements of the dynamical structure factor $S(q,\omega)$ of an interacting one-dimensional (1D) Fermi gas for small excitation energies. We use the two lowest hyperfine levels of the $^6$Li atom to form a pseudo-spin-1/2…

We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector…