Pith. sign in

REVIEW

Not yet reviewed by Pith; the record is open.

This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.

SPECIMEN: schema-true, not a live event

T0 review · schema-true

One-sentence machine reading of the paper's core claim.

pith:XXXXXXXX · record.json · timestamp

arxiv 2310.12246 v1 pith:V4NRSPNI submitted 2023-10-18 physics.chem-ph

Fast quasi-centroid molecular dynamics for water and ice

classification physics.chem-ph
keywords dynamicsmolecularquasi-centroidagreementpotentialwatercorrectionsfast
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
0 comments
read the original 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 intra-molecular corrections to the classical interaction potential. The corrections are found by using a regularised iterative Boltzmann inversion procedure to recover the inter- and intra-molecular quasi-centroid distribution functions obtained from a path integral molecular dynamics simulation. The resulting methodology is found to give good agreement with a previously published QCMD dipole absorption spectrum for liquid water, and satisfactory agreement for ice. It also gives good agreement with spectra from a recent implementation of CMD that uses a pre-computed elevated temperature potential of mean force. Modern centroid molecular dynamics methods therefore appear to be reaching a consensus regarding the impact of nuclear quantum effects on the vibrational spectra of water and ice.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.