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Zhen Huang
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2026 / Journal article

A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities

Zhen Huang, Ray Luo, Yong Duan

The Journal of Physical Chemistry Letters Published online 6 October 2026

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A finite van der Waals potential derived from the same Gaussian atomic densities used for electrostatics, with a proof-of-concept test in polarizable water.

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Selected papers

A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic DensitiesDEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and ValidationIsotropic Periodic Sum for Polarizable Gaussian Multipole ModelPerformance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics SimulationsOptimal Scheme to Achieve Energy Conservation in Induced Dipole Models
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