What is it about?
Empirical potentials for molecular dynamics of semiconductors are never accurate for both Elastic and vibrational properties. We have thus created the MMP potential to provide an accurate representation of both.
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Why is it important?
One of the tests was to see if the empirical potential output could be used as input to DFT to speed up the calculation. A reduction of 50% of the computing time was observed.
Perspectives
I look forward to include this in LAMPPS or similar in due course.
Dr Max A Migliorato
University of Manchester
Read the Original
This page is a summary of: Elastic and vibrational properties of group IV semiconductors in empirical potential modelling, Journal of Physics Condensed Matter, September 2013, Institute of Physics Publishing,
DOI: 10.1088/0953-8984/25/42/425801.
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