There is no substitute for good physics: Performance of minimally empirical density-functional approximations for molecular benchmarks
Department of Chemistry, Dalhousie University
In this talk, I will present results from minimally empirical dispersion-corrected hybrid functionals for the GMTKN55 benchmark. Notably, replacement of the Becke-Johnson damping function with a new damping function dependent on atomic number, proposed by Becke in his last scientific paper, results in more consistent reliability. Accuracy can be further improved through construction of corresponding local-hybrid functionals.