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Re-integration with anchor points algorithm for ab initio molecular dynamics.

Jingjing Zheng1, Michael J Frisch1

  • 1Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492, USA.

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|August 22, 2021
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Summary
This summary is machine-generated.

A new re-integration with anchor points (REAP) integrator enhances ab initio molecular dynamics (MD) simulations. This method significantly boosts computational efficiency for large time steps in MD simulations.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Molecular Dynamics

Background:

  • Ab initio molecular dynamics (MD) simulations are crucial for studying molecular behavior.
  • Accurate simulations often require small time steps, limiting computational efficiency.
  • Existing integration schemes face challenges with large time steps and computational cost.

Purpose of the Study:

  • To develop a novel integration scheme for ab initio MD that enables the use of larger time steps.
  • To improve the computational efficiency and accuracy of ab initio MD simulations.
  • To introduce the re-integration with anchor points (REAP) integrator.

Main Methods:

  • The REAP integrator utilizes a quadratic potential energy surface and updated Hessian to propagate the system to an anchor point.
  • It employs an interpolated surface for approximate dynamics propagation.
  • Re-integration steps refine the dynamics using calculated energies, gradients, and Hessians.

Main Results:

  • The REAP integrator allows for significantly larger time steps (e.g., 2.0 fs) with minimal ab initio evaluations.
  • It achieves over a tenfold increase in computational efficiency compared to the velocity Verlet integrator.
  • REAP demonstrates more than double the efficiency of Hessian-based predictor-corrector integration.

Conclusions:

  • The REAP integrator offers a substantial improvement in accuracy and efficiency for ab initio MD.
  • It can be viewed as an advanced Hessian-based predictor-corrector method or dynamics on dynamically built interpolated surfaces.
  • REAP provides a computationally efficient approach for molecular dynamics simulations.