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School of Physics and Astronomy

First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water

First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water
Rory A. J. Gilmore, Martin T. Dove, and Alston J. Misquitta

J. Chem. Theory Comput. 2020, 16, 224−242

In this paper from Rory's research work we have demonstrated how accurate many-body non-additive interaction models can be constructed for water in a general way that is applicable to other many-body molecular systems. Using the CamCASP code (https://app.ph.qmul.ac.uk/wiki/ajm:camcasp:start) and the iterated stockholder atoms algorithm and recent developments in SAPT(DFT) made here at QMUL, we have shown how these physics-based models can be constructed using a tiny fraction of the data normally used. We are now using these same ideas to make many-body models for larger, more complex systems together with Prof Sally Price from UCL in a collaboration funded by AWE.

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