Related papers: Radial Gausslets
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
We provide several diagrams for the graphical determination of certain elements of a Gaussian beam based on prior knowledge of other elements. For example, these diagrams allow us to determine the plane of the beam waist and the Rayleigh…
Application of secondary quantized self-consistent Dirac -- Hartree -- Fock approach to consider electronic properties of monolayer graphene with accounting of spin-polarized states allows to coherently explain experimental results on…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Macaulay's Inverse System gives an effective method to construct Artinian Gorenstein k-algebras. To date a general structure for Gorenstein k-algebras of any dimension (and codimension) is not understood. In this paper we extend Macaulay's…
The components of the radial correlation energy density are calculated and analyzed for the atoms from He to Ar. The components include the nucleus-electron potential correlation energy density, the kinetic correlation energy density and…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
The electromagnetic radiation of electrons in the corrugated graphene in the presence of the transport electric current in the ballistic regime is studied. Radiation of the similar nature can be observed in undulator and wiggler. We…
Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…
A novel type of discrete basis for paraxial beams is proposed, consisting of monomial vortices times polynomials of Gaussians in the radial variable. These bases have the distinctive property that the effective size of their elements is…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
When a single two-level atom interacts with a pair of Laguerre-Gaussian beams with opposite helicity, this leads to an efficient exchange of angular momentum between the light field and the atom. When the radial motion is trapped by an…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
The unique property of Coulomb interaction in strict one-dimensional (1D) system is revealed that the Coulomb repulsion energy of paired electrons is divergent. As consequences, electrons in 1D system can not doubly occupy the same spatial…
Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not been explored fully on an ab initio basis.…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…