Related papers: New biorthogonal potential--density basis function…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
It is well known that a sequence in a Hilbert space is a Riesz basis if and only if it is a complete Bessel sequence with biorthogonal sequence which is also a complete Bessel sequence. Here we prove that the completeness of one (any one)…
A number of new definite integrals involving Bessel functions are presented. These have been derived by finding new integral representations for the product of two Bessel functions of different order and argument in terms of the generalized…
Positive definite functions of compact support are widely used for radial basis function approximation as well as for estimation of spatial processes in geostatistics. Several constructions of such functions for ${\mathbb R}^d$ are based…
Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
We study a class of weight functions on $[-1,1]$, which are special cases of the general weights studied by Bernstein and Szeg\"o, as well as their extentions to the interval $[-a,1]$ for a continuous parameter $a>0$. These weights are…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
Katz and Sarnak conjectured a correspondence between the $n$-level density statistics of zeros from families of $L$-functions with eigenvalues from random matrix ensembles. In many cases the sums of smooth test functions, whose Fourier…
A versatile new approach for calculating the depletion potential in a hard sphere mixture is presented. This is valid for any number of components and for arbitrary densities. We describe two different routes to the depletion potential for…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
A number of fundamental quantities in statistical signal processing and information theory can be expressed as integral functions of two probability density functions. Such quantities are called density functionals as they map density…
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,…
We investigate the particle and kinetic-energy densities for $N$ non-interacting fermions confined in a local potential. Using Gutzwiller's semi-classical Green function, we describe the oscillating parts of the densities in terms of closed…
The dynamical properties of spherically symmetric galaxy models, where a Jaffe (1983) stellar density profile is embedded in a total mass density decreasing as $r^{-3}$ at large radii, are presented. The orbital structure of the stellar…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…
Consider the minimal renormalizable extension of the Standard Model with purely dimensionless couplings, successful electroweak symmetry breaking (via the Coleman-Weinberg mechanism) and a see-saw mechanism for neutrino mass: we will call…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…