The projects are due 3 May. This means I should receive a write up with the goals, what you did, and what you learned. They should, like all good write-ups, have an introduction, a methods/results section (the main part) and of course conclusions. If you have used references, please site them in a reference section or bibliography.
Also, Monday and Thursday: the week of 5 May class times will be made up with 15 minute talks about what you have done. Again, just a brief overview of background, what you were trying to do, and your fantastic progress.
Doing it on the board, or on overheads is fine. Multi-media extravaganzas are not compulsory, but certainly you are welcome to knock our socks off with this if you'd like.
Here's is what I think everyone is doing.
Amy
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Looking at some methods to propagate wavepackets. Perhaps learning and most likely improving (my) split operator code; I will mail a copy of the FFT code in f77 to you. A good starting point is to understand the code, and cosider writing a Chebyshev code to compare run times.
Bruce
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Looking at surface desorption. We need to find potential surfaces to find out how atoms on the metal surface interact, and then use a wavepacket code to see if we can find out the velocity the wavepacket leaves the metal. I have a wavepacket code that describes 1 atom coupled to the surrounding atoms on a surface. I think we should start here looking at desorption generically, intil we get parameters?
Eric
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Write a C++ code to calculate a Raman cross-section code using Gaussian wavepackets. I have a Runge kutta routine for the equations of motion in C. Come and get it! Meantime you are writing a C code to generate the first few harmonic oscillator states of H/D-Cl
Lusong
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Combined quantum and classical mechanics for reactions influenced by enzymes. Run classical dynamics on a subset of the reaction complex region, and use these results in a quantum electronic structure calculation.
Mark
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1. Visualization of wavepacket dynamics vrml of 1 and 2 dimensional scattering problems time-dependent potentials?
2. Explore polynomial fitting to propagate wavefunctions.