Abstract

Electronic structure methods for modeling catalytic processes: Recent advances and applications to proton reduction

Martin Head_Gordon
University of California, Berkeley (UC Berkeley)

I intend to discuss the challenges of developing appropriate density functional and wave function methods for treating electronic structure theory in complex systems such as those required in modeling catalysis. I will then discuss some recent work on density functionals, and approaches for treating strong electron correlations. The successes and limitations of existing methods will illustrated with examples of modeling homogeneous catalysts for proton reduction.