Screened exchange hybrid HSE-3c

TOC graphic HSE manuscriptA new composite electronic structure method has been proposed in my recent PCCP communication: The HSE-3c density functional based method combines the excellent results of PBEh-3c with the numerical robust screened exchange treatment based on the Henderson-Janesko-Scuseria exchange hole model. The good compromise between accuracy and computational efficiency is demonstrated on standard benchmark sets and on a DNA model system.  Especially the implementation into the CRYSTAL17 program package (to be released) is very powerful, as it can employ full point- and space-group symmetry.
I will present the new method in the upcoming months on several conferences, for instance at the Future of Chemical Physics in Oxford, UK (2016-08-31) and at the Symposium on Theoretical Chemistry in Bochum, Germany (2016-09-26).

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