相关论文: Configurational entropy of hard spheres
We present a numerical study of the statistical properties of the potential energy landscape of a simple model for strong network-forming liquids. The model is a system of spherical particles interacting through a square well potential,…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…
We propose a simple and general model accounting for the dependence of the viscosity of a hard sphere suspension at arbitrary volume fractions. The model constitutes a continuum-medium description based on a recursive-differential method…
We introduce an exactly solvable lattice model that reveals a universal finite-size scaling law for configurational entropy driven purely by geometry. Using exact enumeration via Burnside's lemma, we compute the entropy for diverse 1D, 2D,…
The slow down of dynamics in glass forming liquids as the glass transition is approached has been characterised through the Adam-Gibbs relation, which relates relaxation time scales to the configurational entropy. The Adam-Gibbs relation…
This paper gives an introduction and brief overview of some of our recent work on the equilibrium thermodynamics of glasses. We have focused onto first principle computations in simple fragile glasses, starting from the two body interatomic…
The Kolmogorov-Sinai (K-S) entropy is a central measure of complexity and chaos. Its calculation for many-body systems is an interesting and important challenge. In this paper, the evaluation is formulated by considering $N$-dimensional…
Questions surrounding the spatial disposition of particles in various condensed-matter systems continue to pose many theoretical challenges. This paper explores the geometric availability of amorphous many-particle configurations that…
The problem of finding the most efficient way to pack spheres has an illustrious history, dating back to the crystalline arrays conjectured by Kepler and the random geometries explored by Bernal in the 60's. This problem finds applications…
The mode-coupling theory for ideal glass transitions in simple systems is generalized to a theory for the glassy dynamics of molecular liquids using the density fluctuations of the sites of the molecule's constituent atoms as the basic…
We consider the Kolmogorov-Sinai entropy for dilute gases of $N$ hard disks or spheres. This can be expanded in density as $h_{\mathrm{KS}} \propto n N [\ln n a^d+ B + O(n a^d)+O(1/N)]$, with $a$ the diameter of the sphere or disk, $n$ the…
We study the Gibbs measure of mixed spherical $p$-spin glass models at low temperature, in (part of) the 1-RSB regime, including, in particular, models close to pure in an appropriate sense. We show that the Gibbs measure concentrates on…
This work presents a simple model for describing the interstitials behavior in solid solutions enlarging the current random interstitial atoms paradigm. A general and parameter-free analytical expression to compute the configurational…
We derive the exact density profile of a harmonically trapped Bose-Einstein condensate (BEC) which has dipole-dipole interactions as well as the usual s-wave contact interaction, in the Thomas-Fermi limit. Remarkably, despite the non-local…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
We present an analytic enumeration of the metastable states, $N_s$, in a periodic long-range Josephson array frustrated by a transverse field. We find that the configurational entropy, $S_{conf} \equiv \ln N_s$, is extensive and scales with…
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…
We perform a quantitative simulation of the repulsive Fermi-Hubbard model using an ultracold gas trapped in an optical lattice. The entropy of the system is determined by comparing accurate measurements of the equilibrium double occupancy…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…