Fast Quasi-Centroid Molecular Dynamics for Water and Ice
Joseph E. Lawrence,
Annina Z. Lieberherr,
Theo Fletcher
et al.
Abstract:We describe how the
fast quasi-centroid molecular dynamics (f-QCMD)
method can be applied to condensed-phase systems by approximating
the quasi-centroid potential of mean force as a sum of inter- and
intramolecular corrections to the classical interaction potential.
The corrections are found by using a regularized iterative Boltzmann
inversion procedure to recover the inter- and intramolecular quasi-centroid
distribution functions obtained from a path integral molecular dynamics
simulation. The resulting metho… Show more
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