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Lehtomaki, J., Makkonen, I., Caro, M.A., Harju, A. and Lopez-Acevedo, O. (2014) Orbital-Free Density Functional Theory Implementation with the Projector Augmented Wave Method. Journal Chemical Physics, 141, 234102.

has been cited by the following article:

• 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.