Related papers: Density Functional Theory for Hard Particles in N …
This paper presents recent results obtained by the authors (partly in collaboration with A. Dabrowska) concerning expansions of zonal functions on Euclidean spheres into spherical harmonics and some applications of such expansions for…
We generalize Givental's Theorem for complete intersections in smooth toric varieties in the Fano case. In particular, we find Gromov--Witten invariants of Fano varieties of dimension $\geq 3$, which are complete intersections in weighted…
This work establishes the geometric component of Deligne's longstanding program on refined Grothendieck-Riemann-Roch formulas expressed through determinants of cohomology. The approach relies on a newly developed universal category of Chern…
Random $s$-intersection graphs have recently received considerable attention in a wide range of application areas. In such a graph, each vertex is equipped with a set of items in some random manner, and any two vertices establish an…
Analytic approximations for the radial distribution function, the structure factor, and the equation of state of hard-core fluids in fractal dimension $d$ ($1 \leq d \leq 3$) are developed as heuristic interpolations from the knowledge of…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We derive the Boltzmann equation and the collision kernel for massive spin-1/2 particles, using the Wigner-function formalism and employing an expansion in powers of $\hbar$. The phase space is enlarged to include a variable related to the…
We survey several results in value distribution theory for parabolic Riemann surfaces. Let Y be a parabolic Riemann surface, i.e. subharmonic functions defined on Y are constant. We discuss Nevanlinna's theory for holomorphic maps f from Y…
In this paper we investigate the (Kohn-Sham) density-to-potential map in the case of spinless fermions in one spatial dimension, whose existence has been rigorously established by the first author in [arXiv:2504.05501 (2025)]. Here, we…
The intensity function and Ripley's K-function have been used extensively in the literature to describe the first and second moment structure of spatial point sets. This has many applications including describing the statistical structure…
Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These calculations approximate one of the constituents as a finite…
Transverse densities describe the spatial distribution of electromagnetic current in the nucleon at fixed light-front time. At peripheral distances b = O(M_pi^{-1}) the densities are governed by chiral dynamics and can be calculated…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…
In [2], the authors develop a global correspondence between immersed weakly horospherically convex hypersurfaces $\phi:M^n \to \mathbb{H}^{n+1}$ and a class of conformal metrics on domains of the round sphere $\mathbb{S}^n$. Some of the key…
An important quantity in liquid state theory is the radial distribution function $g(r)$. It can be calculated within the framework of classical density functional theory in two very distinct ways. In the test-particle route, one fixes a…
We study fluids of hard rods in the vicinity of hard spherical and cylindrical surfaces at densities below the isotropic-nematic transition. The Onsager second virial approximation is applied, which is known to yield exact results for the…
We investigate bulk structural properties of tetravalent associating particles within the framework of classical density functional theory, building upon Wertheim's thermodynamic perturbation theory. To this end, we calculate density…
We deduce an overcomplete free energy functional for D=1 particle systems with next neighbor interactions, where the set of redundant variables are the local block densities $\varrho_i$ of $i$ interacting particles. The idea is to analyze…