Electron optics

Wednesday, January 14, 2009 - 9:30am - 10:00am
Sharon Hammes-Schiffer (The Pennsylvania State University)
Recent advances in the development of the nuclear-electronic orbital (NEO) approach will be presented. In the NEO approach, selected nuclei are treated quantum mechanically on the same level as the electrons with molecular orbital techniques. For hydrogen transfer and hydrogen bonding systems, typically the hydrogen nuclei and all electrons are treated quantum mechanically. Electron-proton dynamical correlation is highly significant because of the attractive electrostatic interaction between the electron and the proton.
Wednesday, January 14, 2009 - 4:30pm - 5:00pm
Gregory Schenter (Pacific Northwest National Laboratories)
I will describe our efforts to enhance efficient electronic structure methods such as NDDO semiempirical theory and density functional theory (DFT) by adding self consistent polarization (SCP). This approach enhances the polarization response of an efficient electronic structure method while providing a consistent representation of the dispersive interaction that is based on second-order perturbation theory.
Thursday, January 12, 2006 - 9:00am - 9:45am
Ozan Oktem (Sidec Technologies)
Already in 1968 one recognized that the transmission electron
microscope could be used in a tomographic setting as a tool for
structure determination of macromolecules. However, its usage in
mainstream structural biology has been limited and the reason is mostly
due to the incomplete data problems that leads to severe ill-posedness
of the inverse problem. Despite these problems its importance is
beginning to increase, especially in drug discovery.

In order to understand the difficulties of electron tomography one
Wednesday, January 11, 2006 - 2:30pm - 3:00pm
Guillermo Sapiro (University of Minnesota, Twin Cities)
In this talk I will describe recent results in the segmentation
of relevant structures in electron tomography.
We have developed novel techniques based on
PDEs to work with this extremely hard data.
I will describe the problem and the proposed solution,
both at a tutorial level for a general audience.

This is joint work with A. Bartesaghi and S. Subramaniam from NCI at NIH.
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