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

Victor G Zavodinsky,Olga A Gorkusha

doi:10.5402/2012/531965

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.

Highlights

It is well known [1] that the electron ground state energy Eel of a quantum system may be found by minimization of the energy functional which depends on the total electron density ρ as follows: Eel ρ = Et ρ + Eex ρ + Ecor ρ + EH ρ
Our work demonstrates a possibility to calculate the total energy and the electron density for neutral many-atomic systems directly from the minimization of the energy functional equation (1)
We have limited our current consideration by the local density approximation (LDA), in which μt =

Summary

Research Article

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

Introduction

ISRN Nanomaterials

Summary