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20172020
most citedA Thermal Gradient Approach for the Quasi-Harmonic Approximation and its Application to Improved Treatment of Anisotropic Expansion

23 citations · 23 across the 2 of their papers we have counts for

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cond-mat.mtrl-sci2019

Adding anisotropy to the standard quasi-harmonic approximation still fails in several ways to capture organic crystal thermodynamics

Nathan S. Abraham, Michael R. Shirts

We evaluate the accuracy of varying thermal expansion models for the quasi-harmonic approximation (QHA) relative to molecular dynamics (MD) for 10 sets of enantiotropic organic pol…