Lunch spots with Professor Tully on Tuesday are now full.
On Sun, Dec 8, 2013 at 4:52 PM, Ryan Babbush <babbush(a)fas.harvard.edu>wrote;wrote:
Hi Group Members,
As you might already know, Professor John Tully (a man who needs no
introduction) will be in town this week to give several talks. His first
talk will be an ITAMP seminar this Monday at 2-3pm in Pfizer lecture hall
and is entitled "Chemical Dynamics Beyond the Born-Oppenheimer
Approximation". His second talk will be the TheoChem seminar at MIT on
Wednesday at 4-6pm. You will inevitably see several advertisements for this
talk but I have included his abstract at the bottom of this email.
Our group members will be able to meet with Professor Tully from 10:30am
until noon on Tuesday. We'll be in the division room - please join us!
Furthermore, there are a few spots still available for lunch with Professor
Tully on Tuesday. If you are interested, email me right away.
*Quantum-Classical Dynamics: Issues and Applications*
John Tully, Yale University
Conventional Molecular Dynamics (MD) rests on two fundamental assumptions:
1. Nuclear motion evolves by classical mechanics. 2. The forces on the
nuclei derive from a single electronic potential energy surface (the
Born-Oppenheimer Approximation). There are hosts of chemical processes for
which one or both of these assumptions are not adequate. Nuclear motion can
exhibit pronounced quantum mechanical effects associated with tunneling,
zero-point motion and quantized energy levels. Transitions among multiple
electronic states can play a dominant role in processes such as
nonradiative transitions, electron transfer, photochemistry, and chemistry
at semiconductor and metal surfaces. Mixed quantum-classical dynamics
(MQCD) has been an at least partially successful strategy for introducing
quantum effects into molecular dynamics simulations, as well as providing a
procedure to treat open systems. A crucial concern in MQCD is feedback
between the classical and quantum motions. The time-dependent motion of the
classical nuclei induces transitions among quantum states. Quantum
mechanical transitions, in turn, alter the forces that govern the motion of
the classical particles. Proper treatment of this “quantum backreaction”
has been a subject of controversy for more than 40 years. Aspects of this
issue will be examined, both at a fundamental level and by example. Among
the applications presented are the quantum dynamics of proton transfer in
solution and inelastic scattering of molecules from metal surfaces. Because
metal surfaces exhibit a continuum of infinitesimally spaced conduction
electron levels, the latter is an extreme example of anticipated inadequacy
of the Born-Oppenheimer Approximation.
--
Ryan Babbush | PhD Student in Physics
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Group
12 Oxford Street | Cambridge, MA 02138
--
Ryan Babbush | PhD Student in Physics
(949) 331-3943 | babbush(a)fas.harvard.edu
Harvard University | Aspuru-Guzik Group
12 Oxford Street | Cambridge, MA 02138
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