Mechanics using quantum mechanics

Tuesday, June 19, 2018 - 10:00am - 11:00am
Lind 409
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. Examples include the study of defect in crystals and non-homogenous deformations in nanostructures. The state-of-the-art in this field and the open problems that present themselves will be discussed in this review.