Related papers: Modeling of high harmonic generation in the C\text…
We present a thorough analysis of symmetry breaking observed in Hartree-Fock (HF) solutions of fullerenes C$_{60}$, C$_{36}$, and C$_{20}$ in order to characterize the nature of electron correlation in them. Our analysis is based on (1) the…
In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…
We present a technique which allows us to solve the Random Phase Approximation equations with finite-range interactions and treats the continuum part of the excitation spectrum without approximations. The interaction used in the…
The creation of light-matter hybrid states, polaritons, in a cavity offers new intriguing opportunities to manipulate the electronic structure and electron dynamics of atoms and molecules. Here, we investigate the effect of electronic…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
We formulate the concept of dominant interaction Hamiltonians to obtain an integrable approximation to the dynamics of an electron exposed to a strong laser field and an atomic potential leading to high harmonic generation. The concept…
We develop a numerical scheme to investigate the high-order harmonic generation (HHG) in intense laser-matter interactions. Tracing the time evolution of every electronic laser-field-free state, we "observe" the HHG in a time-integrated…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We investigate high-order harmonic generation in inhomogeneous media for reduced dimensionality models. We perform a phase-space analysis, in which we identify specific features caused by the field inhomogeneity. We compute high-order…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
We theoretically investigate correlated electron dynamics in high-harmonic generation (HHG), using all-electron \emph{ab initio} simulations for three-dimensional real alkali-metal atoms. The resulting harmonic spectra exhibit a plateau…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
The optical excitations in C$_{60}$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
We experimentally disentangle the contributions of different quantum paths in high-order harmonic generation (HHG) from the spectrally and spatially resolved harmonic spectra. By adjusting the laser intensity and focusing position, we…
In this paper, motivated by the experimental evidence of rapidly rotating $C_{60}$ molecules in fullerite, we study the low-energy electronic states of rotating fullerene within a continuum model. In this model, the low-energy spectrum is…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
In the framework of time-dependent density functional theory, we obtain high-order harmonics of photon energies up to 10 Up from bilayer crystals with an interlayer spacing d = 70 {\AA}. At grazing incidence, a clear double-plateau…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…