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PreprintCC BY-NC-NDChemRxiv

Extended QM/Me: Quantum-Mechanical Explicit Solvation at Solid–Liquid Interfaces

  • You Lu1
  • Thomas W. Keal1
  1. 1Scientific Computing, Science and Technology Facilities Council, Keckwick Lane, Warrington, United Kingdom, WA4 4AD
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Abstract

We extend the subtractive QM/Me embedding scheme from vacuum to liquid environments: the adsorbate and explicit solvent are treated by a periodic quantum-mechanical layer above a classical metal bath, avoiding the need for metal–solvent interaction parameters. For methoxy on Pt(111) in water (3070 quantum atoms), the performance of three tight-binding Hamiltonians for adiabatic solvation shifts is assessed. The embedding provides analytic energy gradients and substantially reduced computational cost compared to a fully quantum-mechanical model.

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Cite

BibTeXRIS
BibTeX
@misc{lu2026extended,
  title = {{Extended QM/Me: Quantum-Mechanical Explicit Solvation at Solid–Liquid Interfaces}},
  author = {You Lu and Thomas W. Keal},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008837/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008837/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - Extended QM/Me: Quantum-Mechanical Explicit Solvation at Solid–Liquid Interfaces
AU  - You Lu
AU  - Thomas W. Keal
PY  - 2026
DA  - 2026/09/15
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008837/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008837/v1
AB  - We extend the subtractive QM/Me embedding scheme from vacuum to liquid environments: the adsorbate and explicit solvent are treated by a periodic quantum-mechanical layer above a classical metal bath, avoiding the need for metal–solvent interaction parameters. For methoxy on Pt(111) in water (3070 quantum atoms), the performance of three tight-binding Hamiltonians for adiabatic solvation shifts is assessed. The embedding provides analytic energy gradients and substantially reduced computational cost compared to a fully quantum-mechanical model.
ER  -