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

We use event driven simulations to analyze glassy dynamics as a function of density and energy dissipation in a two-dimensional bidisperse granular fluid under stationary conditions. Clear signatures of a glass transition are identified,…

A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…

The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the…

The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…

Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…

In this study, we formulate a density functional theory (DFT) for systems of labeled particles, considering a two-dimensional bead-spring lattice with a magnetic dipole on every bead as a model for ferrogels. On the one hand, DFT has been…

Multiple distinct glass states occur in binary hard-sphere mixtures with constituents of very disparate sizes according to the mode-coupling theory of the glass transition (MCT), distinguished by considering whether small particles remain…

We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…

We study by Molecular Dynamics simulation a dense one-component system of particles confined on a spherical substrate. We more specifically investigate the evolution of the structural and dynamical properties of the system when changing the…

Glass formers are in general classified as strong or fragile depending on whether their relaxation rates follow Arrhenius or super-Arrhenius temperature dependence. There are however notable exceptions such as water, which exhibit a…

We study the glass transition by exploring a broad class of kinetic rules that can significantly modify the normal dynamics of super-cooled liquids, while maintaining thermal equilibrium. Beyond the usual dynamics of liquids, this class…

In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.

Measuring, characterizing and modelling the slow dynamics of glassy soft matter is a great challenge, with an impact that ranges from industrial applications to fundamental issues in modern statistical physics, such as the glass transition…

The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…

We investigate the response of a system of hard spheres to two classes of perturbations over a range of densities spanning the fluid, crystalline, and glassy regimes within a molecular dynamics framework. Firstly, we consider the relaxation…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…