Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). This scheme is applied to the thermite reacti...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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EDP Sciences
2011-05-01
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| Series: | EPJ Web of Conferences |
| Online Access: | http://dx.doi.org/10.1051/epjconf/20111503005 |
| Summary: | A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). This scheme is applied to the thermite reaction at an Al/Fe2O3 interface. It is found that mass diffusion and reaction rate at the interface are enhanced by a concerted metal-oxygen flip mechanism. Preliminary simulations are carried out for an aluminum particle in water based on the conventional DFT, as a target system for large-scale DC-DFT simulations. A pair of Lewis acid and base sites on the aluminum surface preferentially catalyzes hydrogen production in a low activation-barrier mechanism found in the simulations |
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| ISSN: | 2100-014X |