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

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 Si 2 , Al 2 , and N 2 , 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.