Crystal defects

Tuesday, June 19, 2018 - 10:00am - 11:00am
Phanish Suryanarayana (Georgia Institute of Technology)
Ab-initio theories like Density Functional Theory (DFT) have been remarkably successful in predicting a wide range of material properties. However, the tremendous computational expense associated with these first-principles calculations severely restricts the size of systems that can be studied. In fact, routine DFT simulations are typically limited to a few hundred atoms. As a result, most mechanics-related problems of interest are intractable using approaches traditionally employed in DFT.
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