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Computational simulations of the vibrational properties of glasses

Glasses show vibrational properties that are markedly different to those of crystals which are known as phonons. For example, excess low-frequency modes (the so-called boson peak), vibrational localization, and strong scattering of phonons have been the most discussed topics, and a theoretical understanding of these phenomena is challenging. To address this problem, computational simulations are a powerful tool, which have been employed by many previous works. In this chapter, we describe simulation methods for studying the vibrational properties of glasses (and any solid-state materials). We first present a method for studying vibrational eigenmodes. Since vibrational motions of particles are excited along eigenmodes, the eigenmodes are fundamental to descriptions of vibrational properties. The eigenmodes in glasses are non-phonon modes in general, and some of them are even localized in space. We next present a method of analysing phonon transport, which is also crucial for understanding vibrational properties. Since phonons are not eigenmodes in glasses, they are decomposed into several different, non-phonon eigenmodes. As a result, phonons in glasses are strongly scattered. In addition, we describe how to analyse the elastic response. The elastic response of glasses is also anomalous with respect to that of crystals. Finally, we briefly introduce recent advances that have been achieved by means of large-scale computational simulations.