New Answer to 80-Year-Old Question Makes Computer Modeling 100,000 Times Faster

"Important properties are actually determined by the flaws, but to understand those you need to look at thousands or tens of thousands of atoms so the defects are included. Using this new equation, we've been able to model up to a million atoms, so we get closer to the real properties of a substance."

http://www.popsci.com/science/article/2010-02/reworked-formula-allows-computers-model-new-materials-100000-times-faster