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Numerical methods and programming, 2012, Volume 13, Issue 3, Pages 413–423 (Mi vmp46)  

Вычислительные методы и приложения

The MEL program for the atomistic modeling of functional layers in solar cells

F. V. Grigor'eva, A. N. Romanova, I. V. Oferkinb, A. V. Sulimovb, V. B. Sulimova

a M.V. Lomonosov Moscow State University, Research Computing Center
b Dimonta, Ltd.
Abstract: A new method for the atomistic modeling of periodic structures formed by organic and hybrid molecules is proposed. These structures are used to manufacture the organic and hybrids solar cells. In the framework of this method, the energy of interatomic interaction is calculated using the classical force field. The search of the most stable periodic configurations is performed using a genetic algorithm for the global optimization. A software implementation of the method is described. The efficiency of the proposed parallel version is analyzed. The test calculations of the periodic structure based on the fullerene molecule are discussed.
Keywords: modeling of solar cells structure; global optimization of structure; modeling of periodic structures.
Received: 15.08.2012
Document Type: Article
UDC: 536.75, 538.9
Language: Russian
Citation: F. V. Grigor'ev, A. N. Romanov, I. V. Oferkin, A. V. Sulimov, V. B. Sulimov, “The MEL program for the atomistic modeling of functional layers in solar cells”, Num. Meth. Prog., 13:3 (2012), 413–423
Citation in format AMSBIB
\Bibitem{GriRomOfe12}
\by F. V. Grigor'ev, A. N. Romanov, I. V. Oferkin, A. V. Sulimov, V.~B.~Sulimov
\paper The MEL program for the atomistic modeling of functional layers in solar cells
\jour Num. Meth. Prog.
\yr 2012
\vol 13
\issue 3
\pages 413--423
\mathnet{http://mi.mathnet.ru/vmp46}
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