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Date
2023-10-26Type
- Journal Article
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yes
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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 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 precomputed 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. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000640109Publication status
publishedExternal links
Journal / series
The Journal of Physical Chemistry BVolume
Pages / Article No.
Publisher
Americal Chemical SocietyMore
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ETH Bibliography
yes
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