Our latest article: the largest double-hybrid DFT benchmark study and a game changer
Congratulations to Nisha on her first first-author article and to Marcos on his first article as member of the Goerigk group.
Our article published in Physical Chemistry Chemical Physics, addresses the every-growing and confusing ‘zoo’ double-hybrid DFT methods. In particular, we have a look at the two main developmental strategies, semi-empirical and non-empirical double hybrids, and show that the first clearly outperform the latter. Our findings are not only insightful for the important DFT user community, but they seriously question current trends among the method developers and inspire changes of the current developmental strategies.
Our article can be found here.