Density Functional Theory

Thursday, June 21, 2018 - 10:00am - 11:00am
Amartya Banerjee (Lawrence Berkeley National Laboratory)
Over the past few decades, first principles (i.e., quantum mechanical) methods have been instrumental in the discovery and characterization of novel materials. Traditionally, these methods have focused on the study of periodic / crystalline systems and their homogeneous deformations. In this talk, I will describe how ideas related to physical symmetry, when used in conjunction with ab initio theories, can help in the search of a new class of unprecedented materials, and their associated (inhomogeneous) deformation modes.
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.
Tuesday, June 26, 2018 - 10:00am - 11:00am
Markos Katsoulakis (University of Massachusetts)
We discuss new information-based Uncertainty Quantification (UQ) methods cable to assess and improve the predictive ability of computational models in applications ranging from materials design, optimizing catalysts and fuel cells to risk assessment in subsurface flows. These models are typically multi-scale and involve any available data, e.g. from electronic structure calculations or observational/experiment data.
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