Related papers: Non-dipole angular anisotropy parameters of semi-f…
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…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
We benchmark angular-momentum projected{-after-variation} Hartree-Fock calculations as an approximation to full configuration-interaction results in a shell model basis. For such a simple approximation we find reasonably good agreement…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
Experimental cross sections for $m$-fold photodetachment ($m=3-6$) of silicon anions via $K$-shell excitation and ionization were measured in the photon-energy range of 1830-1900 eV using the photon-ion merged-beams technique at a…
We compute the isotope shifts of the \emph{total} electron binding energy of neutral atoms and singly charged ions up to element $Z=120$, using relativistic Hartree-Fock method including the Breit interaction. Field shift coefficients are…
The coherent spin-polarized electron transport through a zigzag-edge graphene flake (ZGF), sandwiched between two semi-infinite armchair graphene nanoribbons, is investigated by means of Landauer-Buttiker formalism. To study the edge…
Photodetachment of the outer-most electrons in few- and many-electron atomic systems is studied in the non-relativistic dipole approximation. Such a photodetachment is analyzed for the neutral atoms and positively charged atomic ions. We…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to…
Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…
Interference terms between monopole and quadrupole Coulomb form factors that contribute to the cross-section of electron scattering from polarized nuclei are studied within the plane wave Born approximation. By experimentally exploring the…
Results of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C$_{60}$ within the Hartree-Fock and the local density approximations are presented. Hartree-Fock approximation is used for the self-consistent…
We perform a systematic shell-model and mean-field study of fully-aligned, high-spin f_{7/2}^{n} seniority isomers and d_{3/2}^{-1} f_{7/2}^{n+1} intruder states in the A~44 nuclei from the lower-fp shell. The shell-model calculations are…
We perform numerical simulations for photoionization of the argon atom when exposed to a combined field of an infrared laser (abbreviated IR) and its 13th harmonic (H13) by solving the Time-Dependent Schr\"odinger Equation (TDSE)], noting…
Quasielastic electromagnetic and parity-violating electron scattering response functions of relativistic nuclear matter are reviewed. The roles played by the Hartree-Fock field and by nuclear correlations in the Random Phase Approximation…
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.…
Within the framework of the second order of the non-relativistic quantum perturbation theory, the analytical structure and absolute values of the generalized cross-sections of the two-photon resonant single ionization of the K-shell of…
We use a microscopic Slater-Koster tight-binding model with short-range exchange and atomic spin-orbit interactions that realistically captures generic features of ferromagnetic metal nanoparticles to address the mesoscopic physics of…