[Faculty] Fwd: [CSRC.COLLOQUIUM] "New Methods for Computational Photochemistry"

[Jose Castillo]

*COMPUTATIONAL SCIENCE RESEARCH CENTER AND DEPARTMENT OF CHEMISTRY*




DATE:  *Friday, October 12, 2018*




TITLE:


*New Methods for Computational Photochemistry*




TIME:  *4:00 PM*



LOCATION:  *GMCS 301*



SPEAKER/BIO:

*Fi*
*lipp Furche, Department of Chemistry, University of California, 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:  Andrew Cooksy

-- 
You received this message because you are subscribed to the Google Groups
"CSRC Colloquium" group.
To unsubscribe from this group and stop receiving emails from it, send an
email to csrc.colloquium+unsubscribe at sdsu.edu.
For more options, visit https://groups.google.com/a/sdsu.edu/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://engineering.sdsu.edu/pipermail/faculty/attachments/20181009/f1421f90/attachment.html>