Related papers: Classical Density Functional Theory: The Local Den…
We compare predictions from two familiar models of the metastable supercooled liquid respectively constructed with thermodynamic and dynamic approach. In the so called density functional theory (DFT) the free energy $F[\rho]$ of the liquid…
We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
Properties of local minima as a function of density are studied in a binary Lennard-Jones system for kinetic equipartition temperatures $T=1.0$ (normal liquid), 0.5 (supercooled liquid), and 0.4 (glass), in reduced units. The number of…
Approximations to the many-fermion free energy density functional that include the Thomas-Fermi (TF) form for the non-interacting part lead to singular densities for singular external potentials (e.g. attractive Coulomb). This limitation of…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
We consider the wetting transition on a planar surface in contact with a semi-infinite fluid. In the classical approach, the surface is assumed to be solid, and when interaction between solid and fluid is sufficiently short-range, the…
The recently developed "internal" Density Functional Theory provides an existence theorem for a local potential that contains the center-of-mass correlations effects. The knowledge of the corresponding energy functional would provide a much…
To calculate the temperature at which a first-order cosmological phase transition occurs, one must calculate $F_c(T)$, the free energy of a critical bubble configuration. $F_c(T)$ is often approximated by the classical energy plus an…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
We consider a large class of interacting particle systems in 1D described by an energy whose interaction potential is singular and non-local. This class covers Riesz gases (in particular, log gases) and applications to plasticity and…
We investigate the ground and low energy states of a one dimensional non local free energy functional describing at a mean field level a spin system with both ferromagnetic and antiferromagnetic interactions. In particular, the…
We show in detail how three one-body fluctuation profiles, namely the local compressibility, the local thermal susceptibility, and the reduced density, can be obtained from a statistical mechanical many-body description of classical…
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…
We consider a dilute Bose gas in the thermodynamic limit and prove a lower bound on the free energy for low temperatures which is in agreement with the conjecture of Lee-Huang-Yang on the excitation spectrum of the system. Combining…
We show that classical density functional theory can be based on the constrained search method [M. Levy, Proc. Natl. Acad. Sci. 76, 6062 (1979)]. From the Gibbs inequality one first derives a variational principle for the grand potential as…
It has recently been shown that a free energy for Baxter's sticky hard sphere fluid is uniquely defined within the framework of fundamental measure theory (FMT) for the inhomogeneous hard sphere fluid, provided that it obeys scaled-particle…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
Motivated by the orthogonal series density estimation in $L^2([0,1],\mu)$, in this project we consider a new class of functions that we call the approximate sparsity class. This new class is characterized by the rate of decay of the…