Self-Interaction Corrected Doubly Hybrid Approximation: xDH@SCAN(SIC)

What is it about?

XYG3-type doubly hybrid approximations (xDH) have been widely recognized for their accuracy across diverse chemical and physical interactions. However, a recent study presented a limitation of xDH methods in calculating the dissociation of the NaCl molecule. To addressed this issue , we proposed a new 5-parameter xDH method using the SCAN density and orbitals corrected by the PZ-SIC scheme: xDH@SCAN(SIC).

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Photo by FRANCESCO TOMMASINI on Unsplash

Photo by FRANCESCO TOMMASINI on Unsplash

Why is it important?

It has become evident that errors in density functional approximations can be either density-driven or functional-driven. The complex interplay between these two types of errors poses a key challenge in developing density functional approximations. This work shows that doubly hybrid approximations can offer equally accurate descriptions for density-sensitive and functional-sensitive systems when utilizing the accurate density and reference generated by the self-interaction corrected SCAN method.