Accelerating Fermionic Molecular Dynamics

TL;DR

This paper proposes a method to speed up fermionic molecular dynamics simulations by using multiple pseudofermion fields, which reduces force fluctuations and allows for larger integration steps, improving efficiency.

Contribution

Introducing n pseudofermion fields coupled with the nth root of the fermionic kernel to accelerate fermionic molecular dynamics algorithms.

Findings

Reduced maximum pseudofermionic force

Larger stable molecular dynamics step size

Potential for increased simulation efficiency

Abstract

We consider how to accelerate fermionic molecular dynamics algorithms by introducing n pseudofermion fields coupled with the nth root of the fermionic kernel. This reduces the maximum pseudofermionic force, and thus allows a larger molecular dynamics integration step size without hitting an instability in the integrator.