Related papers: A local order metric for condensed phase environme…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
Machine learning methods are being explored in many areas of science, with the aim of finding solution to problems that evade traditional scientific approaches due to their complexity. In general, an order parameter capable of identifying…
The capacity to devise order metrics for microstructures of multiphase heterogeneous media is a highly challenging task, given the richness of the possible geometries and topologies of the phases that can arise. This investigation initiates…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
Formulating order metrics that sensitively quantify the degree of order/disorder in many-particle systems in $d$-dimensional Euclidean space $\mathbb{R}^d$ across length scales is an outstanding challenge in physics, chemistry, and…
Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…
Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…
Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap…
Electronic properties of disordered binary alloys are studied via the calculation of the average Density of States (DOS) in two and three dimensions. We propose a new approximate scheme that allows for the inclusion of local order effects…
We consider the relative configurational entropy per cell S_Delta as a measure of the degree of spatial disorder for systems of finite-sized objects. It is highly sensitive to deviations from the most spatially ordered reference…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
We discuss symmetries intermediate between global and local and formalize the notion of dimensional reduction adduced from such symmetries. We apply this generalization to several systems including liquid crystalline phases of Quantum Hall…
Machine-learning (ML) has become a key workhorse in molecular simulations. Building an ML model in this context, involves encoding the information of chemical environments using local atomic descriptors. In this work, we focus on the Smooth…
Phase behaviour of the Stockmayer fluid is studied with a method similar to the Monte-Carlo annealing scheme. We introduce a novel order parameter which is sensitive to the local co-orientation of the dipoles of particles in the fluid. We…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
Establishing appropriate mathematical models for complex systems in natural phenomena not only helps deepen our understanding of nature but can also be used for state estimation and prediction. However, the extreme complexity of natural…
We investigate the connection between local structure and dynamical heterogeneity in supercooled liquids. Through the study of four different models we show that the correlation between a particle's mobility and the degree of local order in…
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…
In this contribution we present a survey of concepts in localized model order reduction methods for parameterized partial differential equations. The key concept of localized model order reduction is to construct local reduced spaces that…