[grads] Fwd: Bob Wyatt

Fred J. Hickernell hickernell at iit.edu
Fri Apr 27 07:01:21 CDT 2007


Dear colleagues,

Here is a colloquium today that Peter Lykos in Chemistry thought  
might interest us.

Fred

Begin forwarded message:

> From: Peter Lykos <lykos at iit.edu>
> Date: April 26, 2007 11:06:27 AM CDT
> To: hickernell at iit.edu, "'Dr. Yagoobi'" <yagoobi at iit.edu>
> Subject: Bob Wyatt
> Reply-To: lykos at iit.edu
>
> Fred and Jamal, Bob Wyatt is lecturing here tomorrow (see  
> attached). His
> work is at the cutting edge of the most important challenge in  
> chemistry -
> exactly what is going on during a chemical reaction at the most  
> fundamental
> level. He is a leader in the field breaking new ground and enabling  
> others
> to flesh out his ideas. He is an alum and I hope we can make a case  
> for IIT
> giving him an honorary degree. I urge you to encourage those in  
> your dept
> who might have an interest to attend. He was a student in that  
> undergraduate
> PChem class, where for the first time anywhere in the world,  
> students were
> required to laern to program a digital computer and to do that in a
> discipline relevant context. That got him kick started. Peter
>
>
> 27 Apr 2007   Chemistry Colloquium
> Kilpatrick Lecture Series
>
> Solving the Time-Dependent Schrodinger Equation with Trajectories:
> Application to Chemical Reaction Dynamics
>
> Robert E. Wyatt, University of Texas at Austin, Department of  
> Chemistry and
> Biochemistry
>
> Solutions of the time-dependent Schrodinger equation play an  
> important role
> in many chemical physics, including collision dynamics, the  
> preparation and
> decay of excited states, and laser-molecule interactions. It is not  
> widely
> appreciated that this equation may be solved by propagating  
> ensembles of
> quantum trajectories [1,2]. The history of this approach will be  
> reviewed,
> equations of motion for the quantum trajectories will be described,  
> and the
> use of several types of moving grids will be considered. For the  
> case of
> Lagrangian (Bohmian) trajectories, the grid point velocity is the  
> same as
> the local fluid velocity. However, it is advantageous for some  
> applications
> to employ more general moving adaptive grids. In this ALE (arbitrary
> Lagrangian-Eulerian) viewpoint, these 'post-Bohmian' trajectories  
> follow
> constrained paths, which in turn leads to enhanced stability for the
> evolving trajectory ensemble. The use of quantum trajectories to  
> solve the
> time-dependent Schrodinger equation for chemical reactions dynamics  
> will be
> described. A formulation in curvilinear (reaction path) coordinates  
> will be
> used, with terms in the equations of motion bringing in curvature  
> of the
> reaction path. The scattering of trajectory ensembles will be  
> described on
> potential surfaces involving several hundred vibrational modes  
> (harmonic or
> Morse) coupled to the reaction coordinate. Animations will be used to
> illustrate interesting dynamical features of the trajectory flow.
>
> 1. R. E. Wyatt, Quantum Dynamics with Trajectories: Introduction to  
> Quantum
> Hydrodynamics (Springer, New York, 2005),
>
> 2 C. L. Lopreore and R. E. Wyatt, Quantum Wave Packet Dynamics with
> Trajectories, Phys. Rev. Lett. 82, 5190 (1999),
> Organized By: BCPS
> Contact: Peter Lykos
> e-mail: lykos at iit.edu
> Phone: 312.567.3430
> Location: LS 111
>  midnight
> 1:00 AM
> 2:00 AM
> 3:00 AM
> 4:00 AM
> 5:00 AM
> 6:00 AM
> 7:00 AM
> 8:00 AM
> 9:00 AM
> 10:00 AM
> 11:00 AM
> noon
> 1:00 PM
> 2:00 PM
> 3:00 PM
> 4:00 PM
> 5:00 PM
> 6:00 PM
> 7:00 PM
> 8:00 PM
> 9:00 PM
> 10:00 PM
> 11:00 PM
>
>
> elevant context. That strated him down the road to the wonderful  
> career he
> ahs enjoyed. Peter
>
> Peter Lykos
> vox 312 567 3430
> fax 312 567 3494
> Professor of Physical Chemistry
> Room 344, Life Sciences Bldg
> 3101 S. Dearborn Ave.
> Chicago, IL 60616
> www.iit.edu/~lykos
_____________________________________________________
Fred J. Hickernell, Professor and Chair
Department of Applied Mathematics, Illinois Institute of Technology
E1 Bldg Rm 208, 10 West 32nd Street, Chicago, IL 60616
Email: fred at math.iit.edu, Web: www.iit.edu/~hickerne
Office Phone: 1 312 567 8983, Office Fax: 1 312 567 3135
Cell Phone: 1 630 696 8124


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