Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD).
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DOI: 10.1021/acs.jctc.1c00780
Abstract: We present a protocol for classical and nuclear quantum dynamics, in which the energies and forces are generated by the many-body expansion (MBE), and apply it to water clusters using the TTM2.1-F and MB-Pol interaction… read more here.
Keywords: many body; four body; body expansion; expansion mbe ... See more keywords