TITLE:
New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles
AUTHORS:
V. Zavodinsky, O. Gorkusha
KEYWORDS:
Orbital Free, Kinetic Functional, Modeling, Nanosystems
JOURNAL NAME:
Modeling and Numerical Simulation of Material Science,
Vol.5 No.2,
April
16,
2015
ABSTRACT: 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.