Related papers: The Primitive Model in Classical Density Functiona…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
We theoretically investigate an electric-field-driven system of charged spheres as a primitive model of concentrated electrolytes under an applied electric field. First, we provide a unified formulation for the stochastic charge and density…
We investigate the liquid-vapor interface of the restricted primitive model for an ionic fluid using a density functional approach. The applied theory includes the electrostatic contribution to the free energy functional arising from the…
More than half of a century has passed since the free energy of classical fluids defined by second Legendre transform was derived as a functional of density-density correlation function. It is now becoming an increasingly significant issue…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
In classical density functional theory (DFT) the part of the Helmholtz free energy functional arising from attractive inter-particle interactions is often treated in a mean-field or van der Waals approximation. On the face of it, this is a…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
The primitive model of ionic systems is investigated within a field-theoretic description for the whole range of size-, \lambda, and charge, Z, ratios of the two ionic species. Two order parameters (OP) are identified, and their relations…
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 present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
Simple elastic models of spin-crossover compounds are known empirically to exhibit classical critical behavior. We demonstrate how the long-ranged interactions responsible for this behavior arise naturally upon integrating out mechanical…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We show that the Gaussian core model of particles interacting via a penetrable repulsive Gaussian potential, first considered by Stillinger (J. Chem. Phys. 65, 3968 (1976)), behaves like a weakly correlated ``mean field fluid'' over a…
We examine the equilibrium properties of hot, dilute, non-relativistic plasmas. The partition function and density correlation functions of a classical plasma with several species are expressed in terms of a functional integral over…
Correlation functions in the restricted primitive model are calculated within a field-theoretic approach in the one-loop self-consistent Hartree approximation. The correlation functions exhibit damped oscillatory behavior as found before in…