TITLE:

New Methods for Computational Photochemistry

DATE:

Friday, October 12th, 2018

TIME:

4:00 PM

LOCATION:

GMCS-301

SPEAKER:

Filipp Furche, Professor, Department of Chemistry, UC Irvine.

ABSTRACT:

The concept of Born-Oppenheimer potential energy surfaces is fundamental for
ground-state chemistry, but ill-defined for photochemical processes such as
radiationless transitions and whenever electronic and nuclear motions are
strongly correlated. Recent progress in excited state methods and numerical
techniques has enabled nonadiabatic molecular dynamics (NAMD) simulations of
molecules with 50-100 atoms on single compute nodes. I will discuss the scope
and limitations of the emerging standard for NAMD simulations, a combination
of Tully surface hopping and time-dependent density functional response theory.
I will discuss applications to photocatalytic water splitting and quinoline
photobases illustrating how this methodology enables prediction of observables
and provides mechanistic insight into complex photochemical processes.

HOST:

Dr. Andrew Cooksy

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