Related papers: Density functional approach for inhomogeneous star…
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…
The interstellar medium has a highly filamentary and hierarchical structure, which may play a significant role in star formation. A systematical study on the large-scale filaments towards their physical parameters, distribution, structures…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
This paper introduces a $K$-function for assessing second-order properties of inhomogeneous random measures generated by marked point processes. The marks can be geometric objects like fibers or sets of positive volume, and the presented…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
We investigate bulk structural properties of tetravalent associating particles within the framework of classical density functional theory, building upon Wertheim's thermodynamic perturbation theory. To this end, we calculate density…
Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…
A fluid constituted of hard spherocylinders is studied using a density functional theory for non-spherical hard particles, which can be written as a function of weighted densities. This is based on an extended deconvolution of the Mayer…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
We study effects of fluctuations on the mesoscopic length-scale on systems with mesoscopic inhomogeneities. Equations for the correlation function and for the average volume fraction are derived in the self-consistent Gaussian…
We consider a coarse-grained (CG) model with pairwise interactions, suitable to describe low-density solutions of star-branched polymers of functionality $f$. Each macromolecule is represented by a CG molecule with $(f+1)$ interaction…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…
Star-like microgels have recently emerged as a promising class of thermoresponsive soft colloids, that have an internal architecture similar to that of star polymers. Here, we perform extensive monomer-resolved simulations to theoretically…
The onset of condensation of hard spheres in a gravitational field is studied using density functional theory. In particular, we find that the local density approximation yields results identical to those obtained previously using the…
We derive a general mean-field theory of inhomogeneous polymer dynamics; a theory whose form has been speculated and widely applied, but not heretofore derived. Our approach involves a functional integral representation of a…
Understanding the dynamics of soft colloids, such as star polymers, dendrimers, and microgels, is of scientific and practical importance. It is known that the excluded volume effect plays a key role in colloidal dynamics. Here, we propose a…
Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects,…
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…