Algorithms for electronic structure theory: from classical to quantum

I will present a few snapshots along my trajectory of algorithmic developments in electronic structure theory, through the lens of applied mathematics. I will begin with large-scale Kohn-Sham density functional theory (KS-DFT) with local, semi-local, and hybrid exchange-correlation functionals. I will then discuss the treatment of finite-size effects in quantum chemistry methods for correlated electrons applied to periodic solids. Finally, I will present recent advances in quantum algorithms for electronic structure problems such as ground-state energy estimation.

Speaker: Lin Lin, UC Berkeley, who replaces Roel Tempelaar, Northwestern University