Atomistic modeling of materials - mit
Atomistic modeling of materials - mit
Atomistic modeling of materials - mit
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Pairwise Energy Summation: Pair PotentialsN1 r rE = ( E 0) + ∑ V( R i− R j)2 i, j ≠ iCommon features•repulsive at short distances•attractive at intermediate and longdistance•usually applied with a cut<strong>of</strong>f !V(r)rAnalytical forms <strong>of</strong> potentials are usually based on some basic physics. Physicalrelevance tends to disappear when the potential constants are fittedMinimal set <strong>of</strong> parameters: energy scale and length scale2/1/05 Massachusetts Institute <strong>of</strong> Technology 3.320 <strong>Atomistic</strong> Modeling <strong>of</strong> Materials G. Ceder and N Marzari
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