Efficacy of the Radial Pair Potential Approximation for Molecular Dynamics Simulations of Dense Plasmas

TL;DR

This study compares the accuracy of radial pair potential molecular dynamics to Kohn-Sham density functional theory MD in simulating dense plasmas, demonstrating that RPP-MD is both accurate and computationally efficient at certain conditions.

Contribution

The paper establishes the validity of radial pair potentials for dense plasma simulations, reducing computational costs and simplifying modeling by dismissing the need for three-body potentials at moderate temperatures.

Findings

RPP-MD closely matches KS-MD accuracy metrics at a few eV temperatures.

RPPs significantly decrease computational cost compared to KS-MD.

Three-body potentials are unnecessary beyond a few eV temperatures.

Abstract

Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods by comparing Kohn-Sham density functional theory molecular dynamics (KS-MD) and radial pair potential molecular dynamics (RPP- MD) for a range of elements, temperature, and density. By extracting the optimal RPP from KS-MD data using force-matching, we constrain its functional form and dismiss classes of potentials that assume a constant power law for small interparticle distances. Our results show excellent agreement between RPP-MD and KS-MD for multiple metrics of accuracy at temperatures of only a few electron volts. The use of RPPs offers orders of magnitude decrease in computational cost and indicates that three-body potentials are not required beyond temperatures of a few eV. Due to its efficiency, the validated RPP-MD provides an avenue for reducing errors due to finite-size effects that can be on the order of $\sim20\%$.