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 |
| Published: |
EDP Sciences
2011-05-01
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| Series: | EPJ Web of Conferences |
| Online Access: | http://dx.doi.org/10.1051/epjconf/20111503005 |