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Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite |
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| Authors: | Dorothee Richters |
| Affiliation: | Institute of Physical Chemistry and Center of Computational Sciences, Johannes Gutenberg University Mainz, Mainz, Germany |
| Abstract: | |
| Keywords: | Ab-initio molecular dynamics linear-scaling electronic structure methods self-consistent tight binding Langevin equation |