Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

Overview of attention for article published in Journal of Chemical Physics, August 2015

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@MolecularXtal @DrMikeRug Even for simple zincblende compounds (with no internal degrees of freedom), we found a big effect and got carried away comparing 8 functionals https://t.co/cgcx3tK4BV

18 Dec 2019

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