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



modeling of solar cells structure, global optimization of structure, modeling of periodic structures


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.

Author Biographies

F.V. Grigoriev

A.N. Romanov

V.B. Sulimov

A.V. Sulimov

Dimonta, LLC
• System Programmer

I.V. Oferkin

Dimonta, LLC
• Programmer


  1. de Falco C., Sacco R., Verri M. Analytical and numerical study of photocurrent transients in organic polymer solar cells // Computer Methods in Applied Mechanics and Engineering. 2010. 199. 1722-1732.
  2. Cheung D.L., Troisi A. Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter // Phys. Chem. Chem. Phys. 2008. 10. 5941-5952.
  3. Northrup J.E. Atomic and electronic structure of polymer organic semiconductors: P3HT, PQT, and PBTTT // Phys. Rev. B. 2007. 76. 245202(1-6).
  4. Goldberg D.E. Genetic algorithms in search, optimization, and machine learning. Reading: Addison-Wesley, 1989.
  5. Goldberg D.E. Real-coded genetic algorithm, virtual alphabets, and blocking // Complex Systems. 1991. 5. 139-167.
  6. Goldberg D.E., Deb K. A comparative analysis of selection schemes used in genetic algorithms // Foundations of genetic algorithm. Rawlins G.J. E. (Ed.). San Mateo: Morgan Kaufmann. 1991. 69-93.
  7. Halgren T.A. Merck molecular force field // J. Comp. Chem. 1996. 17.
  8. Романов А.Н., Кондакова О.А., Григорьев Ф.В., Сулимов A.В., Лущекина С.В., Мартынов Я.Б., Сулимов В.Б. Компьютерный дизайн лекарственных средств: программа докинга SOL // Вычислительные методы и программирование. 2008. 9, № 2. 64-84.
  9. Антонов А.С. Параллельное программирование с использованием технологии MPI. М.: Изд-во Моск. ун-та, 2004.
  10. Антонов А.С. Параллельное программирование с использованием технологии OpenMP. М.: Изд-во Моск. ун-та, 2009.
  12. Singh T.B., Sariciftci N.S., Yang H., Yang L., Plochberger B., Sitter H. Correlation of crystalline and structural properties of C-60 thin films grown at various temperature with charge carrier mobility // Appl. Phys. Lett. 2007. 90. 213512.
  13. Керл Р.Ф., Смолли Р.Э. Фуллерены // В мире науки. 1991. 12. 14-24.
  14. Елецкий А.В., Смирнов Б.М. Фуллерены и структура углерода // Успехи физич. наук. 1995. 165, № 9. 977-1009.



How to Cite

Григорьев Ф., Романов А., Сулимов В., Сулимов А., Офёркин И. The MEL Program for the Atomistic Modeling of Functional Layers in Solar Cells // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2012. 13. 413-423



Section 1. Numerical methods and applications

Most read articles by the same author(s)

1 2 3 > >>