Related papers: B-spline one-center method for molecular Hartree-F…
We present a new dimensional scaling transformation of the Schrodinger equation for the two electron bond. This yields, for the first time, a good description of the two electron bond via D-scaling. There also emerges, in the large-D limit,…
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab-initio calculations of molecules are evaluated over the non-integer Slater-type orbitals via ellipsoidal coordinates. These integrals…
Based on a symmetry argument, we systematically reveal Hartree-Fock broken-symmetry solutions of the one-dimensional two-band extended Peierls-Hubbard model. Performing numerical investigations as well, the possibility of novel density-wave…
In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as…
The scattering of scalar waves by a set of scatterers is considered. It is proven that the scattered field can be represented as an integral supported by any smooth surface enclosing the scatterers. This is a generalization of the series…
We propose a novel method for constructing Hilbert transform (HT) pairs of wavelet bases based on a fundamental approximation-theoretic characterization of scaling functions--the B-spline factorization theorem. In particular, starting from…
A new method is presented for calculation of the shell correction with the inclusion of the continuum part of the spectrum. The smoothing function used has a finite energy range in contrast to the Gaussian shape of the Strutinski method.…
In this paper a method to obtain a critical point of the discretized Hartree-Fock functional from an approximate critical point is given. The method is based on Newton's method on the Grassmann manifold. We apply Newton's method regarding…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We present a numerical method for computing the single layer (Stokeslet) and double layer (stresslet) integrals in Stokes flow. The method applies to smooth, closed surfaces in three dimensions, and achieves high accuracy both on and near…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
Finite elements has been proven to be an useful tool to discretize the vertical coordinate in the hydrostatic forecast models allowing to define model variables in full levels so that no staggering is needed. In the non-hydrostatic case a…
Normal multi-scale transform [4] is a nonlinear multi-scale transform for representing geometric objects that has been recently investigated [1, 7, 10]. The restrictive role of the exact order of polynomial reproduction $P_e$ of the…
Recent microscopy imaging techniques allow to precisely analyze cell morphology in 3D image data. To process the vast amount of image data generated by current digitized imaging techniques, automated approaches are demanded more than ever.…
In many approximate approaches to fermionic quantum many-body systems, such as Hartree-Fock and density functional theory, solving a system of non-interacting fermions coupled to some effective potential is the computational bottleneck. In…
We propose a powerful approach to solve Laplace's equation for point sources near a spherical object. The central new idea is to use prolate spheroidal solid harmonics, which are separable solutions of Laplace's equation in spheroidal…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
The regularity of refinable functions has been analysed in an extensive literature and is well-understood in two cases: 1) univariate 2) multivariate with an isotropic dilation matrix. The general (non-isotropic) case offered a great…