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JOURNALS // Vestnik Samarskogo Universiteta. Estestvenno-Nauchnaya Seriya // Archive

Vestnik Samarskogo Gosudarstvennogo Universiteta. Estestvenno-Nauchnaya Seriya, 2012 Issue 9(100), Pages 106–117 (Mi vsgu104)

Mathematic Modeling

Theoretical methods of nanostructures investigation

O. E. Glukhova, I. V. Kirillova, I. N. Salii, A. S. Kolesnikova, E. L. Kossovich, M. M. Slepchenkov, A. N. Savin, D. S. Shmygin

Saratov State University, Saratov, 410012, Russian Federation

Abstract: In this work, a review is presented concerning the most modern theoretical methods aimed at investigation of various nanostructures properties. The basic concepts of ab initio methods, density functional, semi-empirical and empirical methods are considered. The applicability boundaries of calculation schemes utilized in the aforementioned methods are denoted.

Keywords: molecular mechanics, tight binding approximation, Hamiltonian, coarse-grained model, density functional, Lennard-Jones potential, molecular orbital.

UDC: 541.61/.614

Received: 18.09.2012
Revised: 18.09.2012



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