Dispersion corrections in AIMD simulations of Group I and II molten fluorides significantly affect density predictions and coordination structures, with semi-empirical models outperforming vdW-DF and BeF2 showing the largest deviations without corrections.
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Evaluating dispersion models for ab initio simulation of G-I and G-II molten fluoride salts
Dispersion corrections in AIMD simulations of Group I and II molten fluorides significantly affect density predictions and coordination structures, with semi-empirical models outperforming vdW-DF and BeF2 showing the largest deviations without corrections.