New Excited State Multi-Reference Method with Application to Singlet-Triplet Gaps, Weakly Bonded Systems
Shane Yost, a postdoctoral fellow at UC-Berkeley, presents this Science and Mathematics Colloquium from 3 to 4 p.m. March 20 in the Student Union, Cooley Ballroom, on ASU's Polytechnic campus.
Most advanced electronic structure methods for strongly correlated systems use an active space approach, the most common of which is the complete active space self-consistent field theory (CASSCF). The issue with most active space approaches is that a large active space is required to obtain accurate results for the ground and excited states.
Yost will present a new multi-reference excited state method that uses a non-orthogonal approach to the wave functions, called NOCI-MP2. The use of non-orthogonal molecular orbitals allows one to use a much smaller active space in large systems. NOCI-MP2 is applied to a number of molecular systems with small singlet-triplet gaps, the dissociation of di-diamantane ethane, and other weakly bonded systems.
He earned a bachelor's from the University of California, Santa Barbara, in chemistry and biochemistry. He then went on to complete a doctorate in physical chemistry at MIT. While at MIT he studied different aspects of organic photovoltaic devices, including exciton absorption, transport, singlet fission, and charge separation.
Yost is now a postdoctoral fellow at the University of California, Berkeley, working with professor Martin Head-Gordon. His current work focuses on the development of new multi-reference electronic structure methods for ground and excited states.
Faculty and practitioners discuss their current research and field projects in the College of Integrative Sciences and Artrs' Science and Mathematics Colloquium Series, held throughout the academic year at the ASU Polytechnic campus. All seminars are free and open to the public.