Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

no code implementations • 19 Jul 2016 • Szymon Smiga, Odile Franck, Bastien Mussard, Adam Buksztel, Ireneusz Grabowski, Eleonora Luppi, Julien Toulouse

We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method.

Chemical Physics Computational Physics

Basis convergence of range-separated density-functional theory

no code implementations • 8 Dec 2014 • Odile Franck, Bastien Mussard, Eleonora Luppi, Julien Toulouse

The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components, and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation.

Chemical Physics Computational Physics