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.