A Simple Quantum Mechanics Way to Simulate Nanoparticles and Nanosystems without Calculation of Wave Functions
Joint Authors
Zavodinsky, Victor G.
Gorkusha, Olga A.
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-3, 3 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-08-29
Country of Publication
Egypt
No. of Pages
3
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Zavodinsky, Victor G.& Gorkusha, Olga A.. 2012. A Simple Quantum Mechanics Way to Simulate Nanoparticles and Nanosystems without Calculation of Wave Functions. ISRN Nanomaterials،Vol. 2012, no. 2012, pp.1-3.
https://search.emarefa.net/detail/BIM-479213
Modern Language Association (MLA)
Zavodinsky, Victor G.& Gorkusha, Olga A.. A Simple Quantum Mechanics Way to Simulate Nanoparticles and Nanosystems without Calculation of Wave Functions. ISRN Nanomaterials No. 2012 (2012), pp.1-3.
https://search.emarefa.net/detail/BIM-479213
American Medical Association (AMA)
Zavodinsky, Victor G.& Gorkusha, Olga A.. A Simple Quantum Mechanics Way to Simulate Nanoparticles and Nanosystems without Calculation of Wave Functions. ISRN Nanomaterials. 2012. Vol. 2012, no. 2012, pp.1-3.
https://search.emarefa.net/detail/BIM-479213
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-479213