No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Communication: Rationale for a new class of double-hybrid approximations in density-functional theory
15. E. Engel, A Primer in Density Functional Theory, Lecture Notes in Physics Vol. 620, edited by C. Fiolhais, F. Nogueira, and M. A. L. Marques (Springer, Berlin, 2003), pp. 56–122.
17. M. Ernzerhof, J. P. Perdew, and K. Burke, in Density Functional Theory, edited by R. Nalewajski (Springer-Verlag, Berlin, 1996).
19. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2010.1, R. D. Amos, A. Bernhardsson, A. Berning, et al.
Article metrics loading...
We provide a rationale for a new class of double-hybrid approximations introduced by Brémond and Adamo [J. Chem. Phys.135, 024106 (2011)]10.1063/1.3604569 which combine an exchange-correlation density functional with Hartree-Fock exchange weighted by λ and second-order Møller-Plesset (MP2) correlation weighted by λ3. We show that this double-hybrid model can be understood in the context of the density-scaled double-hybrid model proposed by Sharkas et al. [J. Chem. Phys.134, 064113 (2011)]10.1063/1.3544215, as approximating the density-scaled correlation functional E c [n 1/λ] by a linear function of λ, interpolating between MP2 at λ = 0 and a density-functional approximation at λ = 1. Numerical results obtained with the Perdew-Burke-Ernzerhof density functional confirms the relevance of this double-hybrid model.
Full text loading...
Most read this month