Journal article
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
Abstract
A new polarizable force field (PFF), namely atom-condensed Kohn-Sham density functional theory approximated to second order (ACKS2), is proposed for the efficient computation of atomic charges and linear response properties of extended molecular systems. It is derived from Kohn-Sham density functional theory (KS-DFT), making use of two novel ingredients in the context of PFFs: (i) constrained atomic populations and (ii) the Legendre transform …
Authors
Verstraelen T; Ayers PW; Van Speybroeck V; Waroquier M
Journal
The Journal of Chemical Physics, Vol. 138, No. 7,
Publisher
AIP Publishing
Publication Date
February 21, 2013
DOI
10.1063/1.4791569
ISSN
0021-9606