Abstract: By employing the DMC method, we investigate the performance of eight DFT exchange-correlation functionals for the ground and excited states of some rare-earths. The functionals to which we investigate are CAM-B3LYP, PBELYP, B3PW91, PBEOP, BMK, M06-2X, M06-L, and M06-HF. The present study shows that M06-2X functional with a large fraction of HF exchange is more preferable than M06 for lanthanides; however, the same is not true for actinides. On the other hand, the full HF exchange functional, M06-HF, is not recommended for both lanthanides and actinides. Furthermore, the calculations find that BMK is the best performers for both the ground and excited states of actinides. Our results also suggest not using functionals containing LYP correlation for systems involving lanthanides.
Keywords: Diffusion Monte Carlo; Density functional theory; Lanthanides; Actinides.
Title: Diffusion Monte Carlo Calculations on Rare-Earths: A Comparative DFT Functionals Study
Author: Nagat Elkahwagy, Atif Ismail, S. M. A. Maize, K. R. Mahmoud
International Journal of Mathematics and Physical Sciences Research
ISSN 2348-5736 (Online)
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