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Isotropic Periodic Sum for Polarizable Gaussian Multipole Model.

Zhen Huang1, Xiongwu Wu2, Ray Luo1

  • 1Chemical and Materials Physics Graduate Program, Departments of Chemistry, Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California Irvine. Irvine, California 92697, United States.

Journal of Chemical Theory and Computation
|April 7, 2025

View abstract on PubMed

Summary
This summary is machine-generated.

We integrated the isotropic periodic sum (IPS) method with the polarizable Gaussian multipole (pGM) model for efficient simulation of polarizable molecular systems. This new pGM-IPS approach accurately captures energetic, structural, and dynamic properties.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • The isotropic periodic sum (IPS) method efficiently computes long-range interactions using periodic images of local regions.
  • Polarizable molecular models are crucial for accurately simulating systems with charge fluctuations.

Purpose of the Study:

  • To integrate the IPS method with the polarizable Gaussian multipole (pGM) model.
  • To extend IPS applicability to systems with Gaussian-distributed charges and dipoles.
  • To develop analytical expressions for IPS potentials handling permanent and induced multipoles.

Main Methods:

  • Developed and implemented the IPS multipole tensor theorem within the Gaussian multipole framework.
  • Derived analytical expressions for IPS potentials.
  • Validated the pGM-IPS approach using NVE and NVT ensembles, radial distribution functions, diffusion coefficients, and ionic charging free energies.

    • Main Results:

    • The pGM-IPS method accurately reproduces energetic, structural, and dynamic properties of molecular systems.
    • Performance is comparable to the traditional particle mesh Ewald method.
    • Demonstrated successful handling of permanent and induced multipole interactions.

    Conclusions:

    • The pGM-IPS approach is a promising method for simulating polarizable molecular systems.
    • Achieves a balance between computational efficiency and accuracy.
    • Establishes a robust framework for advanced molecular simulations.