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The random batch Ewald (RBE) method accelerates molecular dynamics simulations but causes self-heating. A new energy stable scheme (ESS) with RBE eliminates this heating and energy drift, enabling accurate, long-time simulations.

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Area of Science:

  • Computational physics
  • Chemical physics
  • Materials science

Background:

  • Long-range interactions in molecular dynamics simulations present a significant computational bottleneck.
  • The random batch Ewald (RBE) method offers efficiency but introduces unphysical self-heating due to its stochastic nature.

Purpose of the Study:

  • To develop a method that overcomes the computational limitations of molecular dynamics simulations.
  • To eliminate the self-heating effect and energy drift in simulations using the RBE method.

Main Methods:

  • Introduction of an energy stable scheme (ESS) utilizing a Berendsen-type energy bath.
  • Integration of the ESS with the random batch Ewald (RBE) method for efficient handling of long-range interactions.
  • Application of the combined RBE-ESS method to primitive electrolyte and all-atom pure water systems.

Main Results:

  • The proposed ESS effectively removes the energy drift, a persistent issue even with symplectic integrators.
  • The combined RBE-ESS method achieves high accuracy and linear complexity, addressing the computational bottleneck.
  • Demonstrated ability to perform accurate, long-time molecular dynamics simulations without energy drift or self-heating.

Conclusions:

  • The RBE-ESS method provides a robust solution for molecular dynamics simulations at the microcanonical ensemble.
  • This approach significantly enhances the efficiency and reliability of simulating complex systems.
  • The method is validated by its performance on electrolyte and water systems, showing superior accuracy and stability.