Hello Aspuru-Guzikians,
I'd like to invite you all to my dissertation defense on Wednesday, Oct. 19
at 2pm. The presentation will be held in the Whitesides group room (M239 --
1 flight up the main stairs and all the way to the right).
It's been great to work with you all and I would be happy to have you at my
presentation. My title and abstract are below.
Leslie
--
Leslie Vogt
Aspuru-Guzik Group
Chemistry and Chemical Biology
Harvard University
*
*
*Electronic structure predictions for properties of organic materials*
*
*
Electronic structure calculations of organic molecules are an important set
of tools to gain understanding of molecular structures. This thesis
presents two separate contributions to applying quantum chemistry to organic
molecules. In the first section, the computational cost of a
post-Hartree-Fock method is improved for large molecules by using graphical
processing units. In this work, the resolution-of-the-identity second-order
Moller-Plesset perturbation theory (RI-MP2) algorithm was adapted to send
the large matrix multiplication steps to be run on a graphics co-processor.
As a result, the calculations were performed up to 15x faster than a
standard implementation for large molecules such as taxol. In the second
section of the thesis, density functional theory is used to predict the
molecular dipole moments of molecules that form self-assembled monolayers
(SAMs) on metal surfaces. The dipole moment of the molecule that is aligned
perpendicular to the surface in a SAM changes the work function of the
surface. The calculated dipole moments correlate with the current density
measured for the junctions by experimental collaborators. This result holds
for a series of alkane chains with even and odd numbers of carbons and for
molecules that have an amide group substituted for an ethylene unit.
Show replies by date