Table of Contents
ISRN Nanomaterials
Volume 2012, Article ID 531965, 3 pages
http://dx.doi.org/10.5402/2012/531965
Research Article

A Simple Quantum Mechanics Way to Simulate Nanoparticles and Nanosystems without Calculation of Wave Functions

1Institute of Materials of the Far Eastern Branch of the Russian Academy of Sciences, Tikhookeanskaya str. 153, Khabarovsk 680042, Russia
2Institute of Applied Mathematics of the Far Eastern Branch of the Russian Academy of Sciences, Dzerzhinskogo str. 54, Khabarovsk 680000, Russia

Received 19 June 2012; Accepted 9 July 2012

Academic Editors: J. R. Vargas Garcia and S. Wang

Copyright © 2012 Victor G. Zavodinsky and Olga A. Gorkusha. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

It is shown that the variation principle can be used as a practical way to find the electron density and the total energy in the frame of the density functional theory (DFT) without solving of the Kohn-Sham equation. On examples of diatomic systems Si2, Al2, and N2, the equilibrium interatomic distances and binding energies have been calculated in good comparison with published data. The method can be improved to simulate nanoparticles containing thousands and millions atoms.