New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles

V. Zavodinsky; O. Gorkusha

doi:10.4236/mnsms.2015.52004

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New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles ()

V. Zavodinsky¹, O. Gorkusha²

¹Institute of Materials Science, Russian Academy of Sciences, Khabarovsk, Russia.
²Institute of Applied Mathematics, Russian Academy of Sciences, Khabarovsk, Russia.

DOI: 10.4236/mnsms.2015.52004 PDF HTML XML 3,697 Downloads 4,568 Views Citations

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.

Keywords

Orbital Free, Kinetic Functional, Modeling, Nanosystems

Share and Cite:

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.

Conflicts of Interest

The authors declare no conflicts of interest.

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