Geodesic
Quantum simulation of structure switching in molecular system
Matematičeskoe modelirovanie, Tome 27 (2015) no. 6, pp. 3-13.

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This article presents the results of ab initio quantum simulation of graphite-like structure formation from amorphous carbon. Our work is devoted to explanation of resistance switching mechanism in experiments on phase-change memory. Here, we use two-scale molecular dynamics model, which consists of Car–Parrinello quantum molecular dynamics (CPMD) and modified Ehrenfest molecular dynamics. The results of simulation point the appearance of layered graphite-like molecular structure under temperature increase. These changes can be considered as a phase transition of second kind in nanostructured material, which leads to threshold resistance switching. For calculations, we used the IBM BlueGene/P supercomputer installed at the Faculty of Computational Mathematics and Cybernetics of the Moscow State University.
Keywords: multiscale quantum molecular dynamics codes, phase change memory, nanotechnology, supercomputer IBM BlueGene/P.
Mots-clés : phase transition in amorphous carbon 
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A. M. Popov; N. G. Nikishin; G. N. Shumkin. Quantum simulation of structure switching in molecular system. Matematičeskoe modelirovanie, Tome 27 (2015) no. 6, pp. 3-13. http://geodesic.mathdoc.fr/item/MM_2015_27_6_a0/

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