Abstract
The quasicontinuum (QC) method reduces computational costs of atomistic calculations by
using interpolation between a small number of so-called repatoms to represent the
displacements of the complete lattice and by selecting a small number of sampling atoms to
estimate the total potential energy of the interpolated problem. In this contribution two new
sampling point selections are introduced for the QC method. The first selection determines the
total potential energy of the lattice exactly in correspondence with the interpolation. Since no
error due to summation occurs, the fully resolved regions around lattice defects can remain
small. However, in this case many sampling atoms must be used. Therefore a second
sampling point selection is derived from the first selection that uses only one sampling atom
to represent all atoms within interpolation together with the repatoms. This ensures that the
exact lattice model is recovered in the fully resolved regions while a smooth transition is
achieved towards coarse regions in which the method becomes very close to the local QC
method.
| Original language | English |
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| Title of host publication | Proceedings of the 5th International Conference on Multiscale Materials Modeling (MMM 2010), 4-8 October 2010, Freiburg, Germany |
| Pages | 23-26 |
| Publication status | Published - 2010 |