Challenges and recent progress in large-scale electronic structure calculations
Monday, June 18, 2018 - 1:30pm - 2:30pm
This presentation will discuss the major challenges in electronic structure calculations using Kohn-Sham density functional theory, and our efforts towards addressing these challenges. In particular, the talk will discuss our efforts towards: (i) developing large-scale reduced-order scaling algorithms for Kohn-Sham density functional theory; (ii) developing methods for all-electron calculations; (iii) developing a framework for a data-driven approach to improve the exchange-correlation description in DFT. This is joint work with Phani Motamarri, Sambit Das and Bikash Kanungo.