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Monday, December 13, 2010
3:00 PM - 4:00 PM
CNLS Conference Room (TA-3, Bldg 1690)


Comparing Molecular Dynamics and Quantum Dynamics of Electron Scattering in a Proton Plasma

Andreas Markman
Yale University

In order to simulate the dynamics of many particles, we study methods computationally cheaper than full quantum dynamics, and how accurately they capture quantum effects.

Quantum dynamics can be reproduced well using classical dynamics of a cloud of particles reproducing the Wigner density of the initial wave function of a single electron. This indicates that uncertainty is the dominant quantum effect in electron scattering at protons. A comparison of results and computational run times is presented.

In electron dynamics in a proton plasma, close encounters in an attractive Coulomb potential are problematic, due to a divergent one-over-r2 force. An easy to implement, efficient method to deal with this is presented and its results discussed. This method will be useful for a wide range of problems, including molecular dynamics (MD) and celestial mechanics.

A comparison with results from our collaborators at LANL is presented. In conclusion, the Yale-LANL collaboration has a hierarchy of methods at its disposal for different physical regimes. Ideas for on-going development of these methods will be discussed.

Host: Michael Murillo, CCS-2