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Role of Ab-Initio Methods on Nanoscale<br />
1. Improving traditional (continuum) process<br />
modeling to include nanoscale effects<br />
– Identify relevant equations & parameters (“physics”)<br />
– Basis for atomistic process modeling<br />
(Monte Carlo, MD)<br />
2. Nanoscale characterization<br />
= Combination of experiment & ab-initio calculations<br />
3. Atomic-level process + transport modeling<br />
= structure-property relationship (“ultimate goal”)<br />
Computational Materials Science and Engineering