Hybrid quantum-classical approach for atomistic simulation of metallic systems

Jacek Dziedzic; Maciej Bobrowski; Jarosław Rybicki

Hybrid quantum-classical approach for atomistic simulation of metallic systems

Abstrakt

The learn-on-the-fly (LOTF) method [G. Csanyi et al., Phys. Rev. Lett. 93, 175503 (2004)] serves to seamlessly embed quantum-mechanical computations within a molecular-dynamics framework by continual local retuning of the potential's parameters so that it reproduces the quantum-mechanical forces. In its current formulation, it is suitable for systems where the interaction is short-ranged, such as covalently bonded semiconductors. We propose a substantial extension of the LOTF scheme to metallic systems, where the interaction range is longer and the many-body nature of the potential prevents a straightforward application of the original LOTF technique. We propose to realize the force optimization stage in a divide-and-conquer fashion and give detailed analysis of the difficulties encountered and the means to overcome them. We show how the technique, which we have termed divide and conquer learn-on-the-fly, can be parallelized to utilize several tens of processors. Finally, we present the results of an application of the proposed scheme (utilizing tight binding for the quantum-mechanical part) to nanoindentation and nanoscratching of single-crystal Cu.

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Wersja publikacji: Accepted albo Published Version
Licencja: Copyright (2011 American Physical Society)

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Kategoria:: Publikacja w czasopiśmie
Typ:: artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:: PHYSICAL REVIEW B nr 83,
ISSN: 2469-9950
Język:: angielski
Rok wydania:: 2011
Opis bibliograficzny:: Dziedzic J., Bobrowski M., Rybicki J.: Hybrid quantum-classical approach for atomistic simulation of metallic systems// PHYSICAL REVIEW B. -Vol. 83, nr. iss. 22 (2011),
Weryfikacja:: Politechnika Gdańska