Quantum 2025 – scientific programme

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FRI: Friday Contributed Sessions

FRI 2: Many-Body Quantum Dynamics III

FRI 2.5: Talk

Friday, September 12, 2025, 11:45–12:00, ZHG002

Long-range polarization models for reactive molecular systems. — •Shuran Xu and Stefan Ringe — Department of chemistry, Korea University, Seoul, Republic of Korea.

The combination of the molecule-based many-body expansion (MBE) with machine learning interatomic potentials (MLIP) has proven highly potent in generating surrogate potential energy surfaces for fast computational sampling of condensed phases. Key to accurate MBE-MLIP potentials is an accurate description of long-range electrostatics which requires the definition of element-specific fixed atomic parameters such as atomic charges and polarizabilities. In the case of reactive systems, such a treatment falls short due to significant charge transfer generating atomic environment-dependent atomic charges and polarizabilities. In this work, we systematically investigate this problem at the example of protonated water clusters and discuss possible solution strategies from Thole-type polarization models up to MBE-corrected models.

Keywords: machine learning interatomic potentials; polarization; many-body expansion