When: Friday 29 from 11:30 AM to 12:30 PM
Where: Mallinckrodt 217
What: Mark is up for group meeting
*
*
*Title: A simple electrostatic system-environment model for the*
*simulation of nanodevices, otherwise known as CheESE.*
*
*
*Abstract: The Group has heard the acronym CheESE (Chemistry in*
*Electrostatic Environments) many times now. My intention is to*
*describe in detail the formal basis for the model, as well as to*
*provide some numerical examples. Hopefully this will give a clear*
*picture of what the method precisely is, and how the other Group*
*members have been working with it. In particular, we shall see*
*explicitly how, and to what extent, it is different from applying a*
*static electric field to a molecule, for example. If time allows, we*
*may look a little at the implementation details of our code designed*
*for use with Gaussian basis functions. The motivation for CheESE is*
*the study of nanosystems which have a natural division into system and*
*environment components, and where there is a natural prescription of*
*the total electrostatic potential on a boundary surface enclosing the*
*system's charge distribution. We shall indicate the advantages and*
*limitations of such a model.*
--
Joel Yuen-Zhou
PhD candidate in Chemical Physics
Harvard University CCB,
12 Oxford St. Mailbox 107,
Cambridge, MA, USA.
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