Related papers: Density Profiles and Direct Correlation Functions …
Consider a fluid composed of two species of particles, where the interparticle pair potentials $u_{11} = u_{22} \neq u_{12}$. On confining an equal number of particles from each species in a cavity, one finds that the average one body…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Density-functional theory is utilized to investigate the zero-temperature transition from a Fermi liquid to an inhomogeneous stripe, or Wigner crystal phase, predicted to occur in a one-component, spin-polarized, two-dimensional dipolar…
The free energies of the FCC, BCC, HCP and Simple Cubic phases for hard spheres are calculated as a function of density using the Fundamental Measure Theory models of Rosenfeld et al (PRE 55, 4245 (1997)), Tarazona (PRL 84, 694 (2001)) and…
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated…
In a recent publication[PRE 86, 04012 (2012)], Santos has presented a self-consistency condition that can be used to limit the possible forms of Fundamental Measure Theory. Here, the direct correlation function resulting from the Santos…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We investigate the behaviour of hard-core bosons in one- and two-dimensional flat band systems, the chequerboard and the kagom\'e lattice and one-dimensional analogues thereof. The one dimensional systems have an exact local reflection…
In the framework of the grand-canonical ensemble of statistical mechanics, we give an exact diagrammatic representation of the density profiles in a classical multicomponent plasma near a dielectric wall. By a reorganization of Mayer…
Using a version of density-functional theory which combines Onsager approximation and fundamental-measure theory for spatially nonuniform phases, we have studied the phase diagram of freely rotating hard rectangles and hard discorectangles.…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
A new approach to the averaged two-particle distribution function of a crystalline phase is presented. It includes an indirect check of the merit of the Gaussian approximation for the local density and a new way to inferring values of the…
The two-point correlation function (2pcf) is the key statistic in structure formation; it measures the clustering of galaxies or other density field tracers. Estimators of the 2pcf, including the standard Landy-Szalay (LS) estimator,…
We use the statistics of strong gravitational lenses to investigate whether mass profiles with a flat density core are supported. The probability for lensing by halos modeled by a nonsingular truncated isothermal sphere (NTIS) with image…
In a recent article, we described how the microscopic structure of density-density correlations in the fluid interfacial region, for systems with short-ranged forces, can be understood by considering the resonances of the local structure…
We revisit the problem of the isothermal slab (in standard Cartesian coordinates, density distributions and mean gravitational potential are considered to be independent of $x$ and $y$ and to be a function of $z$, symmetric with respect to…
Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…
In the present paper, we improve the "Extended Secondary Infall Model" (ESIM) of Williams et al. (2004) to obtain further insights on the cusp/core problem. The model takes into account the effect of ordered and random angular momentum,…
Near-critical thermodynamics in the hard-sphere (1,1) electrolyte is well described, at a classical level, by Debye-Hueckel (DH) theory with (+,-) ion pairing and dipolar-pair-ionic-fluid coupling. But DH-based theories do not address…