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Pressure tensor for electrostatic interaction calculated by fast multipole method with periodic boundary condition.

Noriyuki Yoshii1,2, Yoshimichi Andoh1, Susumu Okazaki1,2

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A new method accurately calculates the pressure tensor using the fast multipole method (FMM). This enables constant pressure molecular dynamics for diverse anisotropic materials.

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Area of Science:

  • Computational physics
  • Materials science
  • Chemical physics

Background:

  • Accurate calculation of the pressure tensor is crucial for molecular dynamics simulations.
  • Existing methods like the Ewald method have limitations in certain applications.
  • The fast multipole method (FMM) offers potential for efficient and accurate calculations.

Purpose of the Study:

  • To derive a microscopic expression for the pressure tensor using the fast multipole method (FMM).
  • To validate the accuracy of the FMM-derived pressure tensor against the Ewald method.
  • To enable constant pressure molecular dynamics simulations for anisotropic systems.

Main Methods:

  • Derivation of a microscopic pressure tensor expression based on FMM.
  • Implementation of FMM with periodic boundary conditions.
  • Comparison of FMM-calculated pressure tensor with Ewald method results.
  • Control of pressure tensor precision via FMM expansion order (p).

Main Results:

  • The FMM-derived pressure tensor shows high accuracy when compared to the Ewald method.
  • The precision of the pressure tensor calculation is controllable by adjusting the FMM expansion order.
  • The method successfully enables constant pressure molecular dynamics for various anisotropic systems.

Conclusions:

  • The developed FMM-based pressure tensor expression is accurate and efficient.
  • This method provides a reliable tool for simulating anisotropic materials under constant pressure.
  • It opens possibilities for advanced molecular dynamics studies in diverse fields like materials science and condensed matter physics.