A fully quantum-mechanical treatment for kaolinite

Samuel Shepherd, Gareth A. Tribello, David M. Wilkins*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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Neural network potentials for kaolinite minerals have been fitted to data extracted from density functional theory calculation that were performed using the revPBE + D3 and revPBE + vdW functionals. These potentials have then been used to calculate static and dynamic properties of the mineral. We show that revPBE + vdW is better at reproducing the static properties. However, revPBE + D3 does a better job of reproducing the experimental IR spectrum. We also consider what happens to these properties when a fully-quantum treatment of the nuclei is employed. We find that nuclear quantum effects (NQEs) do not make a substantial difference to the static properties. However, when NQEs are included the dynamic properties of the material change substantially.
Original languageEnglish
Article number204704
JournalJournal of Chemical Physics
Issue number20
Publication statusPublished - 28 May 2023


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