Related papers: Modeling glasses from first-principles using rando…
The synergetic approach proposed here is based on characteristic instability of chemical bonding in the form of the bond wave considered as the spatiotemporal correlation between the elementary acts of bond exchange. In frames of the model,…
Laminated glass structures are formed by stiff layers of glass connected with a compliant plastic interlayer. Due to their slenderness and heterogeneity, they exhibit a complex mechanical response that is difficult to capture by…
To study how geometrical shape affect the light scattering properties for an ensemble of randomly orientated particles, the single scattering matrices including complete polarization information are calculated statistically for a group of…
The configurational entropy is an indispensable tool to describe super-cooled liquids near the glass transition. Its calculation requires the enumeration of the basins in the potential energy landscape and when available, it reveals a…
The understanding of thermodynamic glass transition has been hindered by the lack of proper models beyond mean-field theories. Here, we propose a three-dimensional lattice glass model on a simple cubic lattice that exhibits the typical…
We study a microscopic mean-field model for the dynamics of the electron glass, near a local equilibrium state. Phonon-induced tunneling processes are responsible for generating transitions between localized electronic sites, which…
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…
We study the effect of confinement on glassy liquids using Random First Order Transition theory as framework. We show that the characteristic length-scale above which confinement effects become negligible is related to the point-to-set…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
We study a recently introduced model of one-component glass-forming liquids whose constituents interact with anisotropic potential. This system is interesting per-se and as a model of liquids like glycerol (interacting via hydrogen bonds)…
The relationship between structure and dynamics in glassy fluids remains an intriguing open question. Recent work has shown impressive advances in our ability to predict local dynamics using structural features, most notably due to the use…
We provide a detailed derivation of a recently developed first-principles approach to calculating averages in systems of interacting, spherical Brownian particles under time-dependent flow. Although we restrict ourselves to flows which are…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
Due to entropic effects, it is possible that generic high-energy states of a quantum or classical system are ordered. This leads to spontaneous symmetry breaking at arbitrarily high temperatures. We present minimal models of entropic order…
A comprehensive microscopic dynamical theory is presented for the description of quantum fluids as they transform into glasses. The theory is based on a quantum extension of mode-coupling theory. Novel effects are predicted, such as…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
We address the question of geometrical as well as energetic properties of local excitations in mean field Ising spin glasses. We study analytically the Random Energy Model and numerically a dilute mean field model, first on tree-like…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
We propose a new class of phenomenological models for dynamic glass transitions. The system consists of an ensemble of mesoscopic regions to which local energies are allocated. At each time step, a region is randomly chosen and a new local…