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We study the Biroli-Mezard model for lattice glasses on a number of hierarchical networks. These networks combine certain lattice-like features with a recursive structure that makes them suitable for exact renormalization group studies and…
We investigate the quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to amorphous systems. To this end we calculate surrogate diffraction data from a Li2O-SiO2 molecular dynamics (MD)…
We study numerically a monodisperse model of interacting classical particles predicted to exhibit a static liquid-glass transition. Using a dynamical Monte Carlo method we show that the model does not freeze into a glassy phase at low…
We analyze the properties of the energy landscape of {\it finite-size} fully connected p-spin-like models whose high temperature phase is described, in the thermodynamic limit, by the schematic Mode Coupling Theory of super-cooled liquids.…
We investigate the structural properties of a simple model for tetrahedral patchy colloids in which the patch width and the patch range can be tuned independently. For wide bond angles, a fully bonded network can be generated by standard…
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilises biased sampling techniques to enhance the…
Monte Carlo methods are widely used importance sampling techniques for studying complex physical systems. Integrating these methods with deep learning has significantly improved efficiency and accuracy in high-dimensional problems and…
The low-temperature quasi-universal behavior of amorphous solids has been attributed to the existence of spatially-localized tunneling defects found in the low-energy regions of the potential energy landscape. Computational models of…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
The effect of different Monte Carlo move sets on the the folding kinetics of lattice polymer chains is studied from the geometry of the conformation-network. The networks have the characteristics of small- world. The Monte Carlo move, rigid…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
Models for RNA secondary structures (the topology of folded RNA) without pseudo knots are disordered systems with a complex state-space below a critical temperature. Hence, a complex dynamical (glassy) behavior can be expected, when…
The Miller-Abrahams (MA) random resistor network is given by a complete graph on a marked simple point process with edge conductivities depending on the marks and decaying exponentially in the edge length. As Mott random walk, it is an…
Using Monte Carlo simulations we study crystallization in the three-dimensional Ising model with four-spin interaction. We monitor the morphology of crystals which grow after placing crystallization seeds in a supercooled liquid. Defects in…
In a previous paper [J. Chem. Phys. 129, 024506 (2008)] we studied a 3 dimensional lattice model of a network-forming fluid, recently proposed in order to investigate water anomalies. Our semi-analytical calculation, based on a…
We analyze random networks that change over time. First we analyze a dynamic Erdos-Renyi model, whose edges change over time. We describe its stationary distribution, its convergence thereto, and the SI contact process on the network, which…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
We study amorphous systems with completely random sites and find that, through constructing and exploring a concrete model Hamiltonian, such a system can host an exotic phase of topological amorphous metal in three dimensions. In contrast…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…