Hello Everyone,
This Friday a visiting post-doctoral candidate, Dr. Dmitry Zubarev,
will be presenting for the Aspuru-Guzik group meeting. The talk will
be given at the usual time and place: Division Room, 2pm. The title
and the abstract of his talk is given below.
"Qualitative and Quantitative Quantum Chemistry of Realistic Systems"
In its attempt to describe and predict complicated behavior of
realistic molecular systems theoretical chemistry has to deal with
problems of both quantitative and qualitative nature. The talk will
concentrate on these two aspects of the ongoing research. The recent
developments in application of quantum Monte Carlo (QMC) to the
simulation of molecular electronic spectra will be presented with
emphasis on x-ray absorption spectroscopy. Capability of QMC to meet
the existing demand for a quantitatively accurate theory of electronic
excited states will be discussed. Another area of research is
relationship between delocalization effects in graphene and its
physical-chemical properties. Cases of formation of edge-states and
emergence of critical behavior in response to chemical modification
will be presented as examples.
--
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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