MNSMS  Vol.5 No.2 , April 2015
New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles
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.
Cite this paper: Zavodinsky, V. and Gorkusha, O. (2015) New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles. Modeling and Numerical Simulation of Material Science, 5, 39-47. doi: 10.4236/mnsms.2015.52004.

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