%0 Journal Article
%T New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles
%A V. Zavodinsky
%A O. Gorkusha
%J Modeling and Numerical Simulation of Material Science
%P 39-47
%@ 2164-5353
%D 2015
%I Scientific Research Publishing
%R 10.4236/mnsms.2015.52004
%X Development of the orbital-free (OF) approach of the density functional theory (DFT) may result
in a power instrument for modeling of complicated nanosystems with a huge number of atoms. A
key problem on this way is calculation of the kinetic energy. We demonstrate how it is possible to
create the OF kinetic energy functionals using results of Kohn-Sham calculations for single atoms.
Calculations provided with these functionals for dimers of sp-elements of the C, Si, and Ge periodic
table rows show a good accordance with the Kohn-Sham DFT results.
%K Orbital Free
%K Kinetic Functional
%K Modeling
%K Nanosystems
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=55740