Double-hybrid density-functional theory made rigorous

Details Double-hybrid density-functional theory made rigorous Double-hybrid density-functional theory made rigorous

2010-12-28

arxiv.org/abs/1012.5823v2

Journal of Chemical Physics 134, 6 (2011) 064113

Physics

Chemical Physics

Scientific paper

10.1063/1.3544215

We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations contain only one empirical parameter and use a density-scaled correlation energy functional. Neglecting density scaling leads to a one-parameter version of the standard double-hybrid approximations. We assess the performance of these double-hybrid schemes on representative test sets of atomization energies and reaction barrier heights, and we compare to other hybrid approximations, including range-separated hybrids. Our best one-parameter double-hybrid approximation, called 1DH-BLYP, roughly reproduces the two parameters of the standard B2-PLYP or B2GP-PLYP double-hybrid approximations, which shows that these methods are not only empirically close to an optimum for general chemical applications but are also theoretically supported.

Affiliated with

Also associated with

No associations

Rating

Double-hybrid density-functional theory made rigorous does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Double-hybrid density-functional theory made rigorous, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Double-hybrid density-functional theory made rigorous will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-428492