相关论文: Estimating the density-scaling exponent of a monat…
We consider a semiclassical formulation for the density of states (DOS) of disordered systems in any dimension. We show that this formulation becomes very accurate when the correlation length of the disorder potential is large. The disorder…
We report molecular-dynamics simulations on a three-dimensional two-component Lennard-Jones fluid. We identify two distinct static length scales. The longer length scale, which diverges at low temperatures, is continuous with the…
We study a Fermi-Pasta-Ulam-like chain with realistic potentials, which models a unidimensional solid in contact with heat baths at some temperature. We formulate an explicit analytical expression for the probability density of bonding…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem…
We study tagged particle diffusion at large packing fractions, for a model of particles interacting with a generalized Lennard-Jones 2n-n potential, with large n. The resulting short-range potential mimics interactions in colloidal systems.…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
We introduce a conditional pair distribution function (CPDF) which characterizes the probability density of finding an object (e.g., a particle in a fluid) to certain distance of other, with each of these two having a nearest neighbor to a…
In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…
Based upon mesoscale simulations of binary mixtures with very low surface tension and positive disjoining pressure (frustration), we measure the correlation length of the stress field within the flowing mixture, as a function of the…
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,…
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…
Potential functionals have been introduced recently as an important tool for the analysis of coupled scalar systems (e.g. density evolution equations). In this contribution, we investigate interesting properties of this potential. Using the…
The information on the symmetry energy and its density dependence is deduced by comparing the available data on the electric dipole polarizability $\alpha_D$ of ${}^{68}$Ni, ${}^{120}$Sn, and ${}^{208}$Pb with the predictions of the Random…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
In this work, the short-time dynamics of simple liquid is explored both analytically and numerically with the focus on the interplay between the density fluctuations in a volume surrounding a chosen particle and its random walk motion. The…
We review the calculation of polarization in a relativistic fluid within the framework of statistical quantum field theory. We derive the expressions of the spin density matrix and the mean spin vector both for a single quantum relativistic…