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JOURNALS // Zhurnal Vychislitel'noi Matematiki i Matematicheskoi Fiziki // Archive
Zh. Vychisl. Mat. Mat. Fiz., 2009 Volume 49, Number 8, Pages 1517–1530 (Mi zvmmf4744)
This article is cited in 4 papers

Computer simulation of stable structures in crystal substances

K. K. Abgaryan, V. R. Khachaturov

Dorodnicyn Computing Center, Russian Academy of Sciences, ul. Vavilova 40, Moscow, 119333, Russia

Abstract: Mathematical methods and algorithms used to design an automated system for predicting the properties of substances with a given crystal-chemical formula are described.

Key words: computer simulation, optimization methods, ystal structures, stability, mathematical models, computational algorithms.

UDC: 519.677

Received: 02.06.2008
Revised: 06.03.2009


 English version: Computational Mathematics and Mathematical Physics, 2009, 49:8, 1449–1462

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© Steklov Math. Inst. of RAS, 2024