Hi everybody,
Prof. Giulia Galli (
http://angstrom.ucdavis.edu/) from UC Davis will be
visiting the Boston area to give a talk as part of the shared Harvard/MIT/BU
theoretical chemistry seminar series. The title and abstract are included
below. Prof. Galli will be visiting the Harvard campus on Tuesday, May 10
from 9am - noon. I'll try to get a slot with her for the Aspuru-Guzik group
- in particular the CEP team should meet with her. If you are interested as
well, please send me an eMail so that I can keep you posted on when exactly
we'll meet.
The seminar will be on Wednesday, May 11, 4:00pm in MIT 4-149.
Cheers,
Johannes
-----------------------------------------------
Understanding and predicting materials for energy:
Insight from quantum simulations
Giulia Galli
University of California, Davis
gagalli(a)ucdavis.edu
http://angstrom.ucdavis.edu/
The understanding and prediction of fundamental properties of materials and
molecular systems from the basic equations of quantum mechanics is an
important component in the design of materials for energy applications.
However the field of quantum simulations is still in its infancy and
formidable theoretical and computational challenges lay ahead. After a
general introduction of current first principles theories and techniques to
describe molecules and condensed phases, we will discuss recent progress in
predicting optical and thermoelectric properties of nanostructured
materials, as well as some deceivingly simple fluids, i.e. water and
hydrocarbons. We will then address open problems in quantum simulations of
matter, especially the complex interplay between theory, computation, and
experiment.
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