Physical/Theoretical Chemistry Seminar: Professor Eric Neuscamman, UC Berkeley

Physical/Theoretical Chemistry Seminar: Professor Eric Neuscamman, UC Berkeley (Hosts: Tom Markland & Todd Martinez)

About the Seminar

"Electronic Structure Theory for Excited States"

We will discuss new developments in the modeling of electronically excited states in many different areas of electronic structure theory.  In particular, we will discuss the advantages of approaches that are wholly excited-state-specific, i.e. that do not rely on assuming that components of the excited state (the orbital shapes, the correlation details, etc) are the same as in the ground state, which is a major shortcoming of traditional excited state approaches.  Combined with rigorous excited state variational principles, this approach has implications for mean field (i.e. molecular orbital) theory, weakly correlated methods, multi-reference theory, density functional theory, and quantum Monte Carlo.  On the practical side, wholly excited-state-specific methods improve predictive power for charge transfer, core excitations, double excitations, and some challenging solid state excitations.

About the Speaker

Eric derives and implements new theoretical models and related algorithms for the electronic structure of molecules and materials. In particular, Eric is interested in approximations that retain their accuracy even in systems where mean-field-based methods such as density functional theory and even coupled cluster theory are grossly incorrect due to the breakdown of the statistically independent particle approximation. Advances in this area are needed in order to improve our predictive power over chemical catalysis, molecular light harvesting, and materials with non-innocent d or f orbitals.

Photo courtesy of UC Berkeley.