Related papers: Free Energy Functional for Nonequilibrium Systems:…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
We present a simple derivation of the stochastic equation obeyed by the density function for a system of Langevin processes interacting via a pairwise potential. The resulting equation is considerably different from the phenomenological…
It is well known that any given density rho(x)can be realized by a determinantal wave function for N particles. The question addressed here is whether any given density rho(x) and current density j(x) can be simultaneously realized by a…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…
Out of thermal equilibrium, an environment imposes effective mechanical forces on microscopical nanofabricated devices, chemical or biological systems. Here we address the question of how to calculate these forces together with the response…
A logical foundation of equilibrium state density functional theory in a Kohn-Sham type formulation is presented on the basis of Mermin's treatment of the grand canonical state. it is simpler and more satisfactory compared to the usual…
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…
We present a completely new approach to the problem of interacting fluids, which we believe may provide important insights into microscopic mechanisms that lead to the occurrence of phase transitions. The approach exploits enumerative…
Relative permeability is commonly used to model immiscible fluid flow through porous materials. In this work we derive the relative permeability relationship from conservation of energy, assuming that the system to be non-ergodic at large…
We consider the problem of defining free energy and other thermodynamic functions when the entropy is given as a general function of the probablity distribution, including that for non extensive forms. We find that the free energy, which is…
We provide upper and lower bounds on the lowest free energy of a classical system at given one-particle density $\rho(x)$. We study both the canonical and grand-canonical cases, assuming the particles interact with a pair potential which…
We derive diffusive macroscopic equations for the particle and energy density of a system whose time evolution is described by a kinetic equation for the one particle position and velocity function f(r,v,t) that consists of a part that…
A `polydisperse' system has an infinite number of conserved densities. We give a rational procedure for projecting its infinite-dimensional free energy surface onto a subspace comprising a finite number of linear combinations of densities…
We develop a systematic procedure to approximate generalized free energy in out of equilibrium stochastic systems. The procedure only requires knowledge of the averages of macroscopic observables and uses quasi-equilibrium distribution to…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
In this paper density functionals for Coulomb systems subjected to electric and magnetic fields are developed. The density functionals depend on the particle density, $\rho$, and paramagnetic current density, $j^p$. This approach is…
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 provide a general macrostatistical formulation of nonequilibrium steady states of reservoir driven quantum systems. This formulation is centred on the large scale properties of the locally conserved hydrodynamical observables, and our…
We consider a binary system of small and large spheres of finite size in a continuous medium interacting via a non-negative potential. We work in the canonical ensemble and compute upper and lower bound for the free energy at finite and…