lec24 (2) - MC simulators to get convergence with NN...

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10.675 LECTURE 24 RICK RAJTER 1. Today Surface Phase Diagram V,W interaction parameters E(p) where p=1 is occupied, p=0 is unoccupied E ( p ) = V o + w i p i + w ij p i p j + ijk p i p j p k Where the w terms are the energetics between the set occupancies.
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Unformatted text preview: MC simulators to get convergence with NN energetic interactions. NEB - Nudged Elastic Band Change electronic Structure alloys strains additives steps Weighted D-band analysis Date : Fall 2004. 1...
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