Izvestiya of Saratov University.

Mathematics. Mechanics. Informatics

ISSN 1816-9791 (Print)
ISSN 2541-9005 (Online)

For citation:

Glukhova O. E., Kolesnikova A. S., Slepchenkov M. M., Savostianov G. V. Technique of Definition Areas Requiring a Quantum Description Within of the Hybrid Method (Quantum Mechanics / Molecular Mechanics). Izvestiya of Saratov University. Mathematics. Mechanics. Informatics, 2013, vol. 13, iss. 4, pp. 59-66. DOI: 10.18500/1816-9791-2013-13-4-59-66

This is an open access article distributed under the terms of Creative Commons Attribution 4.0 International License (CC-BY 4.0).
Published online: 
15.12.2013
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Language: 
Russian
Heading: 
Mechanics
UDC: 
51-73
DOI: 
10.18500/1816-9791-2013-13-4-59-66

Technique of Definition Areas Requiring a Quantum Description Within of the Hybrid Method (Quantum Mechanics / Molecular Mechanics)

Autors: 
Glukhova Ol'ga Evgen'evna, Saratov State University
Kolesnikova Anna Sergeevna, Saratov State University
Slepchenkov Mikhail Mikhailovich, Saratov State University
Savostianov Georgy Vasil'evich, Saratov State University
Abstract: 

The new model, which determines the active area (the region for which high-precision quantum methods must be used) of the structure,was developed within the of the hybrid method (QM/MM). Problem of determining atoms with the critical tension values is the basis of this model. The potential energy of these atoms and its nearest neighbours was calculated by quantum-chemical method. The potential energy of the rest structure was calculated by molecular mechanical method. The Hybrid method (QM/MM) allows to reveal with high accuracy optimum topology structure and increase the speed of finding its equilibrium state.

Key words: 
квантово-химические методы
молекулярно-механические методы
поле локальных напряжений
силы
углеродные наноструктуры
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