相关论文: Photo-absorption spectra of small hydrogenated sil…

We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…

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…

In this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed within the wave-function-based semi-empirical method…

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…

A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…

We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…

We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the…

Photoabsorption spectrum of the Xe@C$_{60}$ endohedral fullerene has been studied using the time-dependent-density-functional-theory (TDDFT), which represents the dynamical polarizability of an interacting electron system by an off-diagonal…

The photosensitivity of silicon is inherently very low in the visible electromagnetic spectrum, and it drops rapidly beyond 800 nm in near-infrared wavelengths. Herein, we have experimentally demonstrated a technique utilizing…

Photoabsorption cross sections of small sodium cluster cations (Na$_n^+$, n=3,5,7 and 9) were calculated at various temperatures with the time-dependent local-density-approximation (TDLDA) in conjunction with ab initio molecular dynamics…

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional theory (TD-DFT) for small organic dyes, oligomers of…

We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and…

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…

The localized surface-plasmon resonances (LSPRs) of coinage-metal clusters and nanoparticles provide the basis for a great number of applications, the conception and necessary optimization of which require precise theoretical description…

The absorption of thin hydrogenated amorphous silicon layers can be efficiently enhanced through a controlled periodic patterning. Light is trapped through coupling with photonic Bloch modes of the periodic structures, which act as an…

An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…

We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…

We report on simulations and measurements of the optical absorption of silicon nanowires (NWs) versus their diameter. We first address the simulation of the optical absorption based on two different theoretical methods : the first one,…

Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…