Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements
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DOI: 10.3390/e24050618
Abstract: The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from which we obtain… read more here.
Keywords: crystalline solids; covariance; vibrational entropy; entropy ... See more keywords