Related papers: Virial inversion and density functionals
We propose a density functional for anisotropic fluids of hard body particles. It interpolates between the well-established geometrically based Rosenfeld functional for hard spheres and the Onsager functional for elongated rods. We test the…
When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body density provides much useful information, a higher level of…
A density functional theory for a mixture of hard rods and polymers modeled as chains built of hard tangent spheres is proposed by combining the functional due to Yu and Wu for the polymer mixtures [J. Chem. Phys. {\bf 117}, 2368 (2002)]…
In a complete metric space that is equipped with a doubling measure and supports a Poincar\'e inequality, we study strict subsets, i.e. sets whose variational capacity with respect to a larger reference set is finite, in the case $p=1$.…
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…
Recently it has been shown that the heuristic Rosenfeld functional derives from the virial expansion for particles which overlap in one center. Here, we generalize this approach to any number of intersections. Starting from the virial…
We study the convergence of cluster and virial expansions for systems of particles subject to positive two-body interactions. Our results strengthen and generalize existing lower bounds on the radii of convergence and on the value of the…
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…
The problem of inverting a system in presence of a series-defined output is analyzed. Inverse models are derived that consist of a set of algebraic equations. The inversion is performed explicitly for an output trajectory functional, which…
Using the first seven known virial coefficients and forcing it to possess two branch-point singularities, a new equation of state for the hard-sphere fluid is proposed. This equation of state predicts accurate values of the higher virial…
Since the Hadamard Theorem, several metric and topological conditions have emerged in the literature to date, yielding global inversion and implicit theorems for functions in different settings. Relevant examples are the mappings between…
We consider N particles interacting pair-wise by an inverse square potential in one dimension (Calogero-Sutherland-Moser model). When trapped harmonically, its classical canonical partition function for the repulsive regime is known in the…
We systematically find conditions which yield locally uniform convergence in the Fourier inversion formula in one and higher dimensions. We apply the gained knowledge to the complex inversion formula of the Laplace transform to extend known…
The partition function and the one- and two-body distribution functions are evaluated for two hard spheres with different sizes constrained into a spherical pore. The equivalent problem for hard disks is addressed too. We establish a…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
Inverse scattering transform method of the heat equation is developed for a special subclass of potentials nondecaying at space infinity---perturbations of the one-soliton potential by means of decaying two-dimensional functions. Extended…
We proposed in Ref. [arXiv:1812.09285v2] a way to improve energy density functionals in the density functional theory based on the combination of the inverse Kohn-Sham method and the density functional perturbation theory. In this…
The aim of the paper is to investigate the solutions of special inhomogeneous linear functional equations by using spectral analysis in a translation invariant closed linear subspace of additive/multiadditive functions containing the…