Related papers: Analytical infrared intensities for periodic syste…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
Accurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase are interacting with a resonant infrared (IR) radiation…
We describe a technique for mapping the spatial variation of static electric, static magnetic, and rf magnetic fields using a pulsed atomic or molecular beam. The method is demonstrated using a beam designed to measure the electric dipole…
The dipole moment of any finite and neutral system, having a square-integrable wavefunction, is a well defined quantity. The same quantity is ill-defined for an extended system, whose wavefunction invariably obeys periodic (Born-von Karman)…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
We discuss in depth the validity and limitations of a theoretical scheme to evaluate photo-electron spectra (PES) through collecting the phase oscillations at a given measuring point. Problems appear if the laser pulse is still active when…
Confined quantum systems involving $N$ identical interacting particles are to be found in many areas of physics, including condensed matter, atomic and chemical physics. A beyond-mean-field perturbation method that is applicable, in…
A new numerical method is introduced for calculating the polarizability of an arbitrary dielectric object with position dependent complex permittivity. Three separate numerical approaches are provided to calculate the dipole moment of a…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
We study experimentally the influence of the intensity of the infrared (IR) probe field on attosecond pulse train (APT) phase measurements performed with the RABITT method (Reconstruction of Attosecond Beating by Interference in Two-Photon…
A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…
We report a new configuration and theoretical approach for the study of the incoherent and coherent combination of Gaussian laser beams which allows us to calculate the combined intensity at every point in space, this new approach consists…
We consider an interferometer that contains active elements, such as a parametric amplifier, with general two-mode Gaussian unitary channels rather than the usually considered phase-shift channel. We concentrate on a scheme based on the…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
Anisotropic and spatially dispersive graphene patches of arbitrary shape embedded in planarly layered uniaxial media are analyzed using spectral-domain method of moments. Formulation and computational methods for the spectral-domain method…
Systems involving N-identical interacting particles under quantum confinement appear in many areas of physics, including chemical, condensed matter, and atomic physics. We discuss a beyondmean- field perturbation method that is applicable…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
In this paper, we present a generalized Green's function method which can be used to investigate the quantum phase transitions analytically in a systematic way for ultracold Bose systems in bipartite optical lattices. As an example, to the…
This paper describes the application of a laser diffraction technique to the study of electroconvection in nematic liquid crystal cells. It allows a real-time quantitative access to pattern wave lengths and amplitudes. The diffraction…