Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density-functional and long-range random phase approximations. This method corrects several shortcomings of the standard random phase approximation and it is particularly well suited for describing weakly bound van der Waals systems, as demonstrated on the challenging cases of the dimers Be2 and Ne2.
Toulouse
Julien
J
Laboratoire de Chimie Théorique, UPMC Univ Paris 06 and CNRS, 75005 Paris, France. julien.toulouse@upmc.fr
Gerber
Iann C
IC
Jansen
Georg
G
Savin
Andreas
A
Angyán
János G
JG