Related papers: A New 3D Potential-Density Basis Set
Special bases of orthogonal polynomials are defined, that are suited to expansions of density and potential perturbations under strict particle number conservation. Particle-hole expansions of the density response to an arbitrary…
This paper gives an introduction to the theory of orthogonal projection of functions or signals. Several kinds of decomposition are explored: Fourier, Fourier-Legendre, Fourier-Bessel series for 1D signals, and Spherical Harmonic series for…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
As to the Bessel integrals of type \begin{equation*} \int_0^x \left(x^\mu-t^\mu\right)^\lambda t^\alpha J_\beta(t)dt\qquad(x>0), \end{equation*} we improve known positivity results by making use of new positivity criteria for ${}_1F_2$ and…
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…
We study the behavior of orbits in two different galactic dynamical models, describing the motion in the central parts of a triaxial elliptical galaxy with a dense nucleus. Numerical experiments show that both models display regular motion…
A new method of composition orthogonality is introduced. It is applied to generate new sequences of orthogonal polynomials and functions. In particular, classical orthogonal polynomials are interpreted in the sense of composition…
We construct a density functional for the lattice gas / Ising model on square and cubic lattices based on lattice fundamental measure theory. In order to treat the nearest-neighbor attractions between the lattice gas particles, the model is…
We exhibit new biorthogonal sequences generated by index integrals of the squares of the modified Bessel functions and gamma functions. The composition orthogonality, involving differential operators is employed. Generalized Wilson…
We show how to develop an expansion of nearly oblate systems in terms of a set of potential-density pairs. A harmonic (multipole) structure is imposed on the potential set at infinity, and the density can be made everywhere regular. We…
A new orthogonal decomposition for bivariate probability densities embedded in Bayes Hilbert spaces is derived. It allows one to represent a density into independent and interactive parts, the former being built as the product of revised…
We review some of the basic mathematical results about density functional theory.
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
A Fourier-type integral representation for Bessel's function of the first kind and complex order is obtained by using the Gegenbuaer extension of Poisson's integral representation for the Bessel function along with a trigonometric integral…
Efficient expansions of the gravitational field of (dark) haloes have two main uses in the modelling of galaxies: first, they provide a compact representation of numerically-constructed (or real) cosmological haloes, incorporating the…
In this work, we present an analytical study of the electrostatic potential generated by a charged disk with a surface charge distribution that possesses radial axial symmetry. We express the potential in cylindrical coordinates and apply a…
This letter aims to derive the exact relativistic orbital-free kinetic energy density functional for one-particle nuclear systems in one-dimensional case. The kinetic energy is expressed as a functional of both vector and scalar densities.…
In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…