Related papers: Modeling of high harmonic generation in the C\text…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
Various interference effects are known to exist in the process of high harmonic generation (HHG) both at the single atom and macroscopic levels. In particular, the quantum path difference between the long and short trajectories of electron…
The generation of high-order harmonics in diatomic molecules is investigated within the framework of the strong-field approximation. We show that the conventional saddle-point approximation is not suitable for large internuclear distances.…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
We study $N$ interacting massless Dirac fermions confined in a two-dimensional quantum dot. Physical realizations of this problem include a graphene monolayer and the surface state of a strong topological insulator. We consider both a…
The mechanism of harmonic generation in both O and X-mode configurations for a magnetized plasma has been explored here in detail with the help of Particle-In-Cell (PIC) simulations. A detailed characterization of both the reflected and…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
We study exclusive charmonium production in diffractive deep inelastic scattering and ultra-peripheral heavy-ion collisions within the dipole picture. The mass spectrum and light-front wavefunctions of charmonium are obtained from the basis…
We develop a quasi-classical theory of high harmonic generation in semiconductors based on an interband current that has been transformed from Bloch to Wannier basis. The Wannier quasi-classical approach reveals a complete picture of the…
A computation of the cuprate phase diagram is presented. Adiabatic deformability back to the density function band structure is assumed. Symmetry constraints lead to a fermi liquid theory with 5 interaction parameters. Two of these are…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
Collinear double-pulse seeding of the High-Gain Harmonic Generation (HGHG) process in a free-electron laser (FEL) is a promising approach to facilitate various coherent nonlinear spectroscopy schemes in the extreme ultraviolet (XUV)…
We theoretically study high-harmonic generation (HHG) from transition metal elements Mn and Mn$^+$, using full-dimensional, all-electron, first-principles simulations. The HHG spectra calculated with the time-dependent complete-active-space…
For the high-order harmonic generation in solids, we find a distinct and clean interference pattern in the high-energy end of the spectrum which can be interpreted as a Michelson interferometer of the Bloch electron. Our results are…
We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
High harmonic generation is a resource of extremely broad frequency combs of ultrashort light pulses. The non-classical nature of this new quantum source has been recently evidenced in semiconductors by showing that high harmonic generation…
We present a generic approach for treating the effect of nuclear motion in the high-order harmonic generation from polyatomic molecules. Our procedure relies on a separation of nuclear and electron dynamics where we account for the…
Cyanation C60 to C60(CN)18 and aziridination from C60 to C60(NH)9 have been studied by unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on…