Search
Abstract
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.
Authors (3)
Cite as
Full text
- Publication version
- Accepted or Published Version
- License
- Copyright (2011 American Physical Society)
Keywords
Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
PHYSICAL REVIEW B
no. 83,
ISSN: 2469-9950 - Language:
- English
- Publication year:
- 2011
- Bibliographic description:
- 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),
- Verified by:
- Gdańsk University of Technology
seen 96 times
Recommended for you
MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
- F. Fogolari,
- E. Moroni,
- M. Wojciechowski
- + 3 authors