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- W3099693490 endingPage "7472" @default.
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- W3099693490 abstract "We present a new development in quantum mechanics/molecular mechanics (QM/MM) methods by replacing conventional MM models with data-driven many-body (MB) representations rigorously derived from high-level QM calculations. The new QM/MM approach builds on top of mutually polarizable QM/MM schemes developed for polarizable force fields with inducible dipoles and uses permutationally invariant polynomials to effectively account for quantum-mechanical contributions (e.g., exchange-repulsion and charge transfer and penetration) that are difficult to describe by classical expressions adopted by conventional MM models. Using the many-body MB-pol and MB-DFT potential energy functions for water, which include explicit two-body and three-body terms fitted to reproduce the corresponding CCSD(T) and PBE0 two-body and three-body energies for water, we demonstrate a smooth energetic transition as molecules are transferred between QM and MM regions, without the need of a transition layer. By effectively elevating the accuracy of both the MM region and the QM/MM interface to that of the QM region, the new QM/MB-MM approach achieves an accuracy comparable to that obtained with a fully QM treatment of the entire system." @default.
- W3099693490 created "2020-11-23" @default.
- W3099693490 creator A5001600445 @default.
- W3099693490 creator A5039835702 @default.
- W3099693490 creator A5048229424 @default.
- W3099693490 creator A5050263411 @default.
- W3099693490 date "2020-11-19" @default.
- W3099693490 modified "2023-09-25" @default.
- W3099693490 title "A Many-Body, Fully Polarizable Approach to QM/MM Simulations" @default.
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