相关论文: Glass Transition of Hard Sphere Systems: Molecular…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…

The correlations of the free-energy landscape of mean-field spin glasses at different temperatures are investigated, concentrating on models with a first order freezing transition. Using a ``potential function'' we follow the metastable…

We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…

We study the interplay between the fluid-crystal transition and the glass transition of elastic sphere system with polydispersity using nonequilibrium molecular dynamics simulations. It is found that the end point of the crystal-fluid…

The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…

We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…

In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…

We theoretically investigate glass transition behaviors of the glassy graphene in a wide range of temperature, where this amorphous graphene is described as a hard-sphere fluid. The dynamic arrest of a particle is assumingly caused by…

The glassy dynamics of soft harmonic spheres is often mapped onto the dynamics of hard spheres by considering an effective diameter for the soft particles and therefore an effective packing fraction. While in this approach the thermal…

We provide a review of recently-develop dynamical mean-field theory (DMFT) approaches to the general problem of strongly correlated electronic systems with disorder. We first describe the standard DMFT approach, which is exact in the limit…

Swap algorithms can shift the glass transition to lower temperatures, a recent unexplained observation constraining the nature of this phenomenon. Here we show that swap dynamic is governed by an effective potential describing both particle…

Among the key insights into the glass transition has been the identification of a non-equilibrium phase transition in trajectory space which reveals phase coexistence between the normal supercooled liquid (active phase) and a glassy state…

Recent theoretical advances have led to the creation of a unified phase diagram for the thermal glass and athermal jamming transitions. This diagram makes clear that, while related, the mode-coupling---or dynamic---glass transition is…

We will review some of the theoretical progresses that have been recently done in the study of slow dynamics of glassy systems: the general techniques used for studying the dynamics in the mean field approximation and the emergence of a…

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…

We develop a mode coupling theory(MCT) to study the nonequilibrium glass transition behavior of a mono-disperse mixture of active-passive hard-sphere particles. The MCT equations clearly demonstrate that the glass transition is shifted to…

Molecular anisotropy plays an important role in the glass transition of a liquid. Recently, a novel bulk glass state has been discovered by optical microscopy experiments on suspensions of ellipsoidal colloids. 'Liquid glass' is a…

We discuss some generic features of the dynamics of glass-forming liquids close to the glass transition singularity of the idealized mode-coupling theory (MCT). The analysis is based on a recent model by one of the authors for the…

We use molecular dynamics to investigate the glass transition occurring at large volume fraction, phi, and low temperature, T, in assemblies of soft repulsive particles. We find that equilibrium dynamics in the (phi, T) plane obey a form of…