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
no code implementations • 23 Feb 2016 • Emanuele Coccia, Bastien Mussard, Marie Labeye, Jérémie Caillat, Richard Taïeb, Julien Toulouse, Eleonora Luppi
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{\"o}dinger equation.
Computational Physics Atomic Physics Chemical Physics
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