New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles
Open Access
- 1 January 2015
- journal article
- Published by Scientific Research Publishing, Inc. in Modeling and Numerical Simulation of Material Science
- Vol. 05 (02), 39-47
- https://doi.org/10.4236/mnsms.2015.52004
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
This publication has 1 reference indexed in Scilit:
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