Related papers: Modeling of high harmonic generation in the C\text…
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of…
In three out of five cases considered in our work, DFT calculations presented by Xu and Hou in their Comment give the same ground state confirmations. On the other hand, depending on the choice of the exchange-correlation functional, the…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
High-harmonic generation by a highly non-linear interaction of infrared laser fields with matter allows for the generation of attosecond pulses in the XUV spectral regime. This process, well established for atoms, has been recently extended…
We report theoretical calculations of high harmonic generation (HHG) by intense infrared lasers in atomic and molecular targets taking into account the macroscopic propagation of both fundamental and harmonic fields. On the examples of Ar…
We present a many-body Bethe-Salpeter equation eigenstates based sum-over-states method to calculate the linear and nonlinear optical properties of solids. Excitonic and local field effects are included in the calculations. As applications,…
Theoretical investigation is conducted of high-order harmonic generation (HHG) in silicon thin films to elucidate the effect of light propagation in reflected and transmitted waves. The first-principles simulations are performed of the…
We present a modular user-oriented simulation toolbox for studying highharmonic generation in gases. The first release consists of the computational pipeline to 1) compute the unidirectional IR-pulse propagation incylindrical symmetry, 2)…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
We present numerical methods to solve the Generalized Hartree-Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how to determine the covariance matrix corresponding to…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
We show that the Floquet approach with a Sturmian basis means an efficient description of high-order harmonic generation with monochromatic excitation. This method, although involves numerical calculations, is close to analytic approaches…
Semiconductor superlattice multipliers have emerged as a nonlinear medium capable to generate radiation in a wide frequency range. This property facilitates the potential of sources suitable for sensing and spectroscopy applications. In…
We present a semiclassical model for plasmon-enhanced high-harmonic generation (HHG) in the vicinity of metal nanostructures. We show that both the inhomogeneity of the enhanced local fields and electron absorption by the metal surface play…
We investigate the high-order harmonic generation (HHG) in doped semiconductors. The HHG is simulated with the single-electron time-dependent Schr\"{o}dinger equation (TDSE). The results show that the high-order harmonics in the second…
By employing the exact diagonalization method, we investigate the high-harmonic generation (HHG) of the correlated systems under the strong laser irradiation. For the extended Hubbard model on a periodic chain, HHG close to the quantum…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
We present theoretical studies of high-order harmonic generation (HHG) produced by non-homogeneous fields as resulting from the illumination of plasmonic nanostructures with a short laser pulse. We show that both the inhomogeneity of the…
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…