Related papers: Modeling of high harmonic generation in the C\text…
The nonlinear response of electrons (holes) in doped graphene on ac pumping is considered theoretically for the frequency region above the energy relaxation rate but below the momentum and carrier-carrier scattering rates.…
We extend the semi-classical trajectory description for the high-order harmonic generation~(HHG) from solids by integrating the effect of electron-scattering. Comparing the extended semi-classical trajectory model with a one-dimensional…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
The formalism of the continuum random-phase approximation theory which treats, without ap- proximations, the continuum part of the single-particle spectrum, is extended to describe charge- exchange excitations. Our approach is…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…
Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefore, semi-empirical model Hamiltonians based on the…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
We develop a quantum mechanical theory to describe the optical response of semiconductor nanostructures with a particular emphasis on higher-order harmonic Generation. Based on a tight-binding approach we take all two-particle correlations…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
We theoretically study hot electron generation through the emission of a dipole source coupled to a nanoresonator on a metal surface. In our hybrid approach, we solve the time-harmonic Maxwell's equations numerically and apply a quantum…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
When a laser pulse impinges on a molecule which is invariant under certain symmetry operations selection rules for harmonic generation (HG) arise. In other words: symmetry controls which channels are open for the deposition and emission of…
We investigate attosecond time delays in the emission of photoelectrons using a hierarchy of models of the $CO_2$ molecule including the strong field approximation, Coulomb-scattering, short-range parts of the molecular potential, Hartree…
We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…
A Hartree--Fock analysis of the ground-state electronic structure of the finite spherical jellium model is carried out for systems containing up to $520$ electrons in a positive background field with densities ranging from $10^{-3}$ to $1$.…
In the framework of the many-electron s-d exchange model and Hubbard model, self-consistent equations are derived for the one-particle retarded Green's function in the many-electron Hubbard X-operator representation. We analyze the general…
The interaction of electrons with strong laser fields is usually treated with semiclassical theory, where the laser is represented by an external field. There are analytic solutions for the free electron wave functions, which incorporate…