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  1. An O(logN) Monte Carlo method for periodic Coulomb systems

    Publication
    Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundary …

  2. Fast Ewald Summation with Prolates for Charged Systems in the NPT Ensemble

    Publication
    We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building …

  3. Machine-Learning Interatomic Potentials for Long-Range Systems

    Publication
    Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction of the computational cost …

  4. A fast spectral sum-of-Gaussians method for electrostatic summation in quasi-2D systems

    Publication
    The quasi-2D electrostatic systems, characterized by periodicity in two dimensions with a free third dimension, have garnered significant interest in many fields. We apply the sum-of …

  5. Random batch sum-of-Gaussians algorithm for molecular dynamics simulations of Yukawa systems in three dimensions

    Publication
    … deuterium-α mixtures to study the energy exchange between deuterium and high-energy α particles. Due to the flexibility of the Gaussian approximation, the RBSOG method can …

  6. Accurate Error Estimates and Optimal Parameter Selection in Ewald Summation for Dielectrically Confined Coulomb SystemsClick to copy article link

    Publication
    Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error …

  7. Error estimate of the u-series method for molecular dynamics simulations

    Publication
    This paper provides an error estimate for the u-series method of the Coulomb interaction in molecular dynamics simulations. We show that the number of truncated Gaussians M …

  8. Accelerating Fast Ewald Summation with Prolates for Molecular Dynamics Simulations

    Publication
    Fast Ewald summation is the most widely used approach for computing long-range Coulomb interactions in molecular dynamics (MD) simulations. While the asymptotic scaling is nearly optimal, its …

  9. Random Batch Ewald Method for Dielectrically Confined Coulomb Systems

    Publication
    Quasi two-dimensional (quasi-2D) Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors yet simultaneously poses significant challenges for …

  10. Fast algorithm for quasi-2D Coulomb systems

    Publication
    Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also …

  11. Comment on ‘Pressure of Coulomb systems with volume-dependent long-range potentials’

    Publication
    In this note, we address some issues concerning the accurate pressure calculation of Coulomb systems with periodic boundary conditions. First, we prove that the formulas for the excess …