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Author Silva, Piotr de ♦ Corminboeuf, Clémence
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ APPROXIMATIONS ♦ ATOMIZATION ♦ ATOMS ♦ DENSITY ♦ HYDROGEN ♦ KINETIC ENERGY ♦ LAPLACIAN
Abstract We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The functional does not depend on either the kinetic energy density or the density Laplacian; therefore, it opens a new class of meta-GGA functionals. By construction, our meta-GGA yields exact exchange and correlation energy for the hydrogen atom and recovers the second order gradient expansion for exchange in the slowly varying limit. We show that for molecular systems, overall performance is better than non-empirical GGAs. For atomization energies, performance is on par with revTPSS, without any dependence on Kohn-Sham orbitals.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-09-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 11


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