In two papers, Becke introduced Kohn-Sham density-functional approximations for static and dynamic correlation to be partnered with 100 percent exactly-computed (Hartree-Fock) exchange. Known as "B05", this was the first functional specifically designed to model the non-local properties of exchange and correlation simultaneously. Non-locality issues, often referred to as "delocalization error", have emerged as one of the most vexing problems in DFT today. The physics of non-locality is built into the B05 functional in a natural way and one wonders, therefore, if B05 might provide an accurate mechanism to treat systems with delocalised charges. However, implementation challenges have prevented the B05 functional from being widely available and it performance thoroughly examined. We recently proposed a procedure, “B05min”, aimed at circumventing the need for a self-consistent implementation and initially assessed its efficacy on dipole moments. We expand this assessment to a subset of challenging charge transfer systems and the recent, controversial, density error studies.

Assessing performance of the "B05" density functional with regards to charge transfer and density accuracy

256th National Meeting (2018)

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