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

V. G. Zavodinsky | Zendy; O. A. Gorkusha | Zendy

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

Author(s) -

V. G. Zavodinsky,

O. A. Gorkusha

Publication year - 2012

Publication title -

isrn nanomaterials

Language(s) - English

Resource type - Journals

ISSN - 2090-8741

DOI - 10.5402/2012/531965

Subject(s) - diatomic molecule , simple (philosophy) , density functional theory , statistical physics , wave function , frame (networking) , physics , quantum mechanics , classical mechanics , computer science , molecule , telecommunications , philosophy , epistemology

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.

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