Hello Everyone,
Tomorrow at 2pm in the CCB Division Room Supriya Shrestha will be
presenting for the Aspuru-Guzik group weekly meeting. For those of you
on the "aspuru-meetings-list" and not "aspuru-list", our group did
not
disappear or stop having group meetings; rather, the new person in
charge of sending these emails (me) did not know that I was supposed
to send to both lists until this week. Supriya will be presenting on
two research projects and the abstracts are included below.
1) Accurate Fundamental Gap Calculation Using Density Functional Theory
The fundamental gap is defined as the difference between ionization
potential and electron affinity of a molecule and getting accurate
fundamental gaps has been a long standing problem in DFT. I have been
working on developing a robust, computationally inexpensive and easily
generalizable method to calculate the fundamental gap of molecules.
Moreover, DFT calculations are sensitive to basis sets and exchange
correlation used, therefore I also studied the effect of the choice of
basis set on the gap. I will focus the talk on three methods that I
have been experimenting with and their performance in predicting the
gaps of the G2 set.
2) Charge and Energy Transfer in Confined Fullerene Units Along Polymer Chains
Non-covalent interactions play an important role in determining the
optical and electronic properties of organic semiconductors. Therefore
we are interested in knowing if we can control non-covalent
interactions by confining the organic semiconductor units along
polymer chains. An experiment was done using the organic
semiconductor C60 and an increase in mobility by an order of magnitude
was seen in the polymers. We did charger transport studies on these
C60 systems to theoretically explain this increase in mobility. Now we
are developing an excitonic transfer model for these systems to see if
we find a similar trend.
--
Ryan Babbush | PhD Student in Chemistry
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Research Group
12 Oxford Street, Box 400 | Cambridge, MA 02138
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