Pade spectroscopy of structural correlation functions: application to liquid gallium

TL;DR

This paper introduces a novel Pade spectroscopy method for analyzing structural correlation functions to uncover hidden local structural features in non-ordered condensed matter, demonstrated on liquid gallium.

Contribution

The paper presents a new numerical analytical continuation technique using Pade approximants for fluid structure analysis from diffraction data.

Findings

Revealed multiple length-scale spectra in liquid gallium

Identified different types of local clusters in liquid gallium

Demonstrated effectiveness of the method on molecular dynamics data

Abstract

We propose the new method of fluid structure investigation which is based on numerical analytical continuation of structural correlation functions with Pade approximants. The method particularly allows extracting hidden structural features of non-ordered condensed matter systems from experimental diffraction data. The method has been applied to investigating the local order of liquid gallium which has non-trivial stricture in both the liquid and solid states. Processing the correlation functions obtained from molecular dynamic simulations, we show the method proposed reveals non-trivial structural features of liquid gallium such as the spectrum of length-scales and the existence of different types of local clusters in the liquid.