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Ab Initio Molecular Dynamics of Column IV Microclusters

Published online by Cambridge University Press:  16 February 2011

David A. Drabold,
Stefan Klemm and
Otto F. Sankey
David A. Drabold
Affiliation:
Physics Department, University of Notre Dame, Notre Dame, IN 46556.
Stefan Klemm
Affiliation:
Physics Department, University of Notre Dame, Notre Dame, IN 46556 and Minnesota Supercomputer Center Inc., 1200 Washington Ave. South, Minneapolis, MN 55415.
Otto F. Sankey
Affiliation:
Physics Department, Arizona State University, Tempe, AZ 85287.
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Abstract

We report the results of ab-initio molecular dynamics simulations for small clusters of Si and C atoms. Ground-state geometries and vibrational spectra are presented. We also describe a Bayesian spectral estimation technique which we have found to be useful in analyzing molecular dynamics trajectories.

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References

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