Structural Covariance in the Hard Sphere Fluid

TL;DR

This paper explores how structural covariance matrices can reveal relationships between different geometric motifs in a hard sphere fluid, aiding in understanding structural changes and motif interactions.

Contribution

It extends the structural covariance matrix approach to off-lattice fluids, demonstrating its effectiveness in predicting motif-related structural variations.

Findings

Covariance matrices reveal meaningful relationships between motifs.

The approach predicts structural changes beyond the biased motif.

Structural covariance can be applied to off-lattice systems.

Abstract

We study the joint variability of structural information in a hard sphere fluid biased to avoid crystallisation and form fivefold symmetric geometric motifs. We show that the structural covariance matrix approach, originally proposed for on-lattice liquids [Ronceray and Harrowell, JCP 2016], can be meaningfully employed to understand structural relationships between different motifs and can predict, within the linear-response regime, structural changes related to motifs distinct from that used to bias the system.