Hi,
If you want to reserve some time to talk with David after the group
meeting, let me know.
Xavier
On Mon, Aug 20, 2012 at 3:03 PM, Ryan Babbush <babbush(a)fas.harvard.edu> wrote:
When: 2pm on Friday
Where: Mallinkrodt Divsion Room
What: Dr. David Strubbe, a post-doc in the Grossman Group at MIT will
be telling us about...
Exciton self-trapping in the optical response of pentacene crystals
from first principles
======================================================================
Pentacene is a prototypical organic semiconductor with optoelectronic
and photovoltaic applications. It is known that the lowest-energy
singlet excitation has a Stokes shift between absorption and emission
of about 0.14 eV, but the deformation associated with this
self-trapped exciton remains unknown. We begin with a calculation of
the optical properties via the first-principles GW/Bethe-Salpeter
(BSE) theory [ML Tiago, JE Northrup, and SG Louie, Phys. Rev. B 67,
115212 (2003); S Sharifzadeh, A Biller, L Kronik, and JB Neaton, Phys.
Rev. B 85, 125307 (2012)]. We then study the self-trapping phenomenon
via our reformulation of the Bethe-Salpeter excited-state forces
approximation of Ismail-Beigi and Louie [Phys. Rev. Lett. 90, 076401
(2003)], which can describe the structural relaxation after optical
excitation.
--
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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