Exploring Avenues Beyond Revised DSD Functionals: II. Random-Phase Approximation and scaled MP3 corrections

no code implementations • 9 Feb 2021 • Golokesh Santra, Emmanouil Semidalas, Jan M. L. Martin

For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation.

Chemical Physics

Exploring Avenues Beyond Revised DSD Functionals: I. range separation, with xDSD as a special case

no code implementations • 9 Feb 2021 • Golokesh Santra, Minsik Cho, Jan M. L. Martin

We have explored the use of range separation as a possible avenue for further improvement on our revDSD minimally empirical double hybrid functionals.

Chemical Physics