Relationship between two-level systems and quasi-localized normal modes in glasses

TL;DR

This study explores the potential of quasi-localized vibrational modes to predict the presence of tunneling two-level systems in glasses, finding limited success due to the strongly non-linear nature of TLS.

Contribution

The paper investigates the correlation between QLM and TLS and assesses the predictive power of vibrational mode analysis for TLS location in glasses.

Findings

Notable spatial correlation between QLM and TLS.

TLS are predominantly non-linear and not predictable by normal mode analysis.

Simple vibrational mode analysis cannot reliably identify TLS locations.

Abstract

Tunnelling Two-Level Systems (TLS) dominate the physics of glasses at low temperatures. Yet TLS are extremely rare and it is extremely difficult to directly observe them $\it{in \, silico}$. It is thus crucial to develop simple structural predictors that can provide markers for determining if a TLS is present in a given glass region. It has been speculated that Quasi-Localized vibrational Modes (QLM) are closely related to TLS, and that one can extract information about TLS from QLM. In this work we address this possibility. In particular, we investigate the degree to which a linear or non-linear vibrational mode analysis can predict the location of TLS independently found by energy landscape exploration. We find that even though there is a notable spatial correlation between QLM and TLS, in general TLS are strongly non-linear and their global properties cannot be predicted by a simple normal mode analysis.