Abstract
In this work, we try to build a regression tool to partially replace the use of CPU-time consuming atomic-level procedures for the calculation of point-defect migration energies in Atomistic Kinetic Monte Carlo (AKMC) simulations, as functions of the Local Atomic Configuration (LAC). Two approaches are considered: the Cluster Expansion (CE) and the Artificial Neural Network (ANN). The first is found to be unpromising because of its high computational complexity. On the contrary, the second provides very encouraging results and is found to be very well behaved.
Original language | English |
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Pages (from-to) | 340-352 |
Number of pages | 13 |
Journal | International Journal of Computational Intelligence Systems |
Volume | 1 |
Issue number | 4 |
DOIs | |
State | Published - Dec 2008 |
ASJC Scopus subject areas
- General Computer Science
- Computational Mathematics