Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation
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DOI: 10.1103/physrevb.96.014111
Abstract: The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study, from… read more here.
Keywords: theory; energy; harmonic approximation; self consistent ... See more keywords