A Simple Quantum Mechanics Way to Simulate Nanoparticles and Nanosystems without Calculation of Wave Functions. (29th August 2012)

• Record Type: Journal Article
• Authors: Zavodinsky, Victor G.; Gorkusha, Olga A.
• Other Names: Vargas Garcia J. R. Academic Editor.; Wang S. Academic Editor.
• Is Part Of: ISRN nanomaterials. Volume 2012(2012)
• Publication Date: 2012-08-29
• Subjects: Nanostructured materials -- Periodicals; Nanostructured materials; Electronic journals; Periodicals; 620.115
• DOI: 10.5402/2012/531965
• Languages: English
• ISSNs: 2090-8741

Abstract

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.