Related papers: Efficient ab-initio method for the calculation of …
LMTO calculations are presented for the frequency dependent second harmonic generation (SHG) in the polytypes 2H, 4H, 6H, 15R and 3C of SiC. All independent tensor components are calculated. The spectral features and the ratios of the 333…
We present in detail the formulation of the ab initio theory we have developed for the calculation of the macroscopic second-order susceptibility $\chi^{(2)}$. We find a general expression for $\chi^{(2)}$ valid for any fields, containing…
We fully implement the Aversa and Sipe sum-over-states formulism and make a full ab initio band structure analysis of interband and intraband contributions for the third-order nonlinear optical susceptibilities of bulk silicon. The band…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
Plasmonic waveguides provide an integrated platform to develop efficient nanoscale ultrafast photonic devices. Theoretical models that describe nonlinear optical phenomena in plasmonic waveguides, usually, only incorporate bulk…
We investigate the process of the second harmonic generation by plasmonic nano-antennas that exhibit Fano-like resonances. A rigorous fully vectorial Maxwell-hydrodynamics approach is employed to directly calculate the second order…
This research will examine the computational methods to calculate the nonlinear optical process of second harmonic generation (SHG) that will be hypothesized to be present during lithium ion insertion into silicon nanowires. First it will…
The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the molecules of the $GW100$ test set. The obtained energies of the…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
We present a method of performing high-speed rotational anisotropy nonlinear optical harmonic generation experiments at rotational frequencies of several hertz by projecting the harmonic light reflected at different angles from a sample…
We present a method, based on noncollinear second harmonic generation, to evaluate the non-zero elements of the nonlinear optical susceptibility. At a fixed incidence angle, the generated signal is investigated by varying the polarization…
Excitonic effects in the linear optical response of semiconductors are well-known and the subject of countless experimental and theoretical studies. For the technologically important second order nonlinear response, however, description of…
Quadratic optical parametric processes form the foundation for a variety of applications related to classical and quantum frequency conversion, which have attracted significant interest recently in on-chip implementation. These processes…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
We present a full formalism for the calculation of the linear and second-order optical response for semiconductors and insulators. The expressions for the optical susceptibilities are derived within perturbation theory. As a starting point…
We experimentally and theoretically investigate the second order nonlinear optical response of metallo-dielectric multilayer structures composed of Ag and Ta2O5 layers, deposited by magnetron sputtering. Second harmonic generation…
We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
The generation of harmonics by atoms or ions in a two-color, coplanar field configuration with commensurate frequencies is investigated through both, an analytical calculation based on the Lewenstein model and the numerical ab initio…