An efficient time-stepping scheme for ab initio molecular dynamics simulations

TL;DR

This paper introduces a processed Verlet scheme that enhances the accuracy and efficiency of ab initio molecular dynamics simulations, doubling performance with minimal additional computational cost.

Contribution

The paper presents a processed Verlet method that significantly improves accuracy and efficiency in ab initio molecular dynamics simulations using simple modifications.

Findings

Achieves 2x performance gain over standard Verlet method.

Maintains structural accuracy with larger time steps.

Validated on simulations of liquid water.

Abstract

In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics. We show that if the Verlet method is used in conjunction with pre- and postprocessing, the accuracy of the time integration is significantly improved with only a small computational overhead. The validity of the processed Verlet method is demonstrated in several examples including ab initio molecular dynamics simulations of liquid water. The structural properties obtained from the processed Verlet method are found to be sufficiently accurate even for large time steps close to the stability limit. This approach results in a 2x performance gain over the standard Verlet method for a given accuracy.