**Comparison and Evaluation of Spectral Energy Methods for Predicting
Phonon Properties**

JM Larkin and JE Turney and AD Massicotte and CH Amon and AJH McGaughey, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 11, 249-256 (2014).

DOI: 10.1166/jctn.2014.3345

Two frequency-domain methods for predicting phonon frequencies and
lifetimes using the phonon spectral energy density are described. Both
methods draw input from molecular dynamics simulations and lattice
dynamics calculations, but differ in the form of the phonon spectral
energy density. One phonon spectral energy density expression (referred
to as 43) can be formally derived from lattice dynamics theory. A
similar approach in the time domain has been validated **Turney et al.
Phys. Rev. B 79, 224305 (2009)**. The other phonon spectral energy
denSity expression (referred to as Phi) has been proposed **Thomas et
al., Phys. Rev. B 81, 081411(R) (2010)** but not validated. The
expressions for Phi and Phi are presented and then applied to predict
the phonon properties and thermal conductivities of three systems:
Lennard-Jones argon, Stillinger-Weber silicon, and a carbon nanotube
modeled using the Reactive Empirical Bond Order potential. (V does not
capture the total phonon spectral energy density predicted by <13 and
therefore cannot correctly predict the phonon lifetimes or thermal
conductivity. Its use in future work is discouraged and we recommend the
use of cl).

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