Related papers: Ab Initio Second-Order Nonlinear Optics in Solids:…
We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…
Two-dimensional transition metal dichalcogenides (TMDC) have shown promise for various applications in optoelectronics and so-called valleytronics. Their operation and performance strongly depend on the stacking of individual layers. Here,…
Using the $\hbar$-expansion of the Green's function of the Hartree-Fock-Bogoliubov equation, we extend the second-order Thomas-Fermi approximation to generalized superfluid Fermi systems by including the density-dependent effective mass and…
Second-harmonic generation (SHG) is a second-order nonlinear optical process that is not allowed in media with inversion sym-metry. However, due to the broken symmetry at the surface, surface SHG still occurs, but is generally small. We…
We demonstrate a new, nonlinear optical effect of electric currents. First, a steady current is generated by applying a voltage on a doped GaAs crystal. We demonstrate that this current induces second-harmonic generation of a probe laser…
Optical responses of atomically thin 2D materials are greatly influenced by electron-hole interactions. It is by far established that exciton signatures can be well-identified in the optical absorption spectrum of quasi-2D materials.…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
A central goal of condensed-matter physics is to understand how the diverse electronic and optical properties of crystalline materials emerge from the wavelike motion of electrons through periodically arranged atoms. However, more than 90…
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…
Silicon photonics lacks a second-order nonlinear optical response in general because the typical constituent materials are centro-symmetric and lack inversion symmetry, which prohibits second-order nonlinear processes such as second…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We show that spatially structured radiation generates second harmonic in a two-dimensional system even if the system is homogeneous and isotropic. The effect originates from non-locality of electric response to structured electromagnetic…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
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…
Second-order nonlinear optical response allows to detect different properties of the system associated with the inversion symmetry breaking. Here, we use a second harmonic generation effect to investigate the alignment of a…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
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…
The theory of Bloembergen and Pershan for the light waves at the boundary of nonlinear media is extended to a nonlinear two-dimensional atomic crystal, i.e. a single planar atomic lattice, placed in between linear bulk media. The crystal is…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
The inelastic scattering rates of quasiparticles in a two-dimensional d-wave superconductor, which arise from interactions with either acoustic phonons or other quasiparticles, are calculated within second order perturbation theory. We…