Related papers: Classical Density Functional Theory: The Local Den…
We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
We consider a Bose gas at density $\rho > 0$, interacting through a repulsive potential $V \in L^2 (\mathbb{R}^3)$ with scattering length $\mathfrak{a} > 0$. We prove an upper bound for the free energy of the system, valid at low…
A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We propose an alternative theory for the relaxation of density fluctuations in glass-forming fluids. We derive an equation of motion for the density correlation function which is local in time and is similar in spirit to the equation of…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Thermal-equilibrated finite classical lattices are considered as a minimal model of the systems showing an interplay between low energy collective fluctuations and single site degrees of freedom. Standard local field approach, as well as…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
A novel method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Fermions in the limit where the reached temperature T is small compared to the Fermi energy $\epsilon_f$ at a given…
We obtain the exact probability $\exp[-L {\cal F}(\{\rho(x)\})]$ of finding a macroscopic density profile $\rho(x)$ in the stationary nonequilibrium state of an open driven diffusive system, when the size of the system $L \to \infty$. $\cal…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The knowledge of a series expansion of the equation of state provides a deep insight into the physical nature of a quantum system. Starting from a generic ``perturbative'' equation of state of a homogeneous ultracold gas we make predictions…
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…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We consider a one--particle bound quantum mechanical system governed by a Schr\"odinger operator $\mathscr{H} = -\Delta + v\,f(r)$, where $f(r)$ is an attractive central potential, and $v>0$ is a coupling parameter. If $\phi \in…