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Rhyan Barrett

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Articles

Incorporating long-range interactions via the multipole expansion into ground and excited-state molecular simulations

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By Johannes Dietschreit, Julia Westermayr, Rhyan Barrett
| Nature Verified
Abstract Simulating long-range interactions remains a significant challenge for molecular machine learning (ML) potentials due to the need to accurately capture interactions over large spatial regions. In this work, we integrate the multipole expansion into equivariant ML potentials to model long-range interactions present in QM/MM simulations more accurately.
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