相关论文: Hybrid cluster-expansion and density-functional-th…

The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…

We study the linear optical absorption of bulk semiconductors in the presence of a homogeneous constant (dc) electric field with an approach suitable for including excitonic effects while working with many-band models. The absorption…

The optical conductivity of the one-band Hubbard model is calculated using the 'Dynamical Cluster Approximation' implementation of dynamical mean field theory for parameters appropriate to high temperature copper-oxide superconductors. The…

An $\it{ab \,\, initio}$ based fully microscopic approach is applied to study the nonlinear optical response of bulk Tellurium. The structural and electronic properties are calculated from first principles using the shLDA-1/2 method within…

We analyze the many-particle correlations that affect the optical properties of two-dimensional semiconductors. These correlations manifest themselves through the specific optical resonances such as excitons, trions, etc. Starting from the…

We use linear response theory in order to compute the light absorption spectrum, in the terahertz band, of a polariton system composed by excitons in a quantum dot very strongly coupled to the lowest photon mode of a thin micropillar. In a…

The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…

A minimal, one-parameter model of the excitonic Hamiltonian for the light harvesting complex of purple bacteria (LH2) based on ab initio calculation of the excitonic energies is proposed. The set of input parameters contains positions of…

TiO2 is a wide band-gap semiconductor that has been intensively investigated for photocatalysis and water-spiting. However, weak light absorption in the visible region of the spectrum poses stringent limitation to its practical application.…

YTiO3, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to…

Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common…

Boron clusters have been widely studied theoretically for their geometrical properties and electronic structure using a variety of methodologies. An important cluster of boron is the B$_{12}$ cluster whose two main isomers have distinct…

Applying the novel exact-exchange (EXX) Kohn-Sham method within time-dependent density-functional theory, we obtained the optical absorption spectrum of bulk silicon in good agreement with experiments including excitonic features. Analysis…

We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…

By combining all-electron density-functional theory with many-body perturbation theory, we investigate a prototypical inorganic/organic hybrid system, composed of pyridine molecules that are chemisorbed on the non-polar…

Elucidating the carrier density at which strongly bound excitons dissociate into a plasma of uncorrelated electron-hole pairs is a central topic in the many-body physics of semiconductors. However, there is a lack of information on the…

Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…

We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…

We propose a scheme for calculation of optical functions of a semiconductor with Rydberg excitons, for a wide interval of dimensions. We start with 2-dimensional structure, then going to thin films and ending on 3-dimensional bulk crystals.…

Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…