Random batch list method for metallic system with embedded atom potential

Jieqiong Zhang

doi:10.1016/j.cpc.2026.110170

Random batch list method for metallic system with embedded atom potential

2026-04-24

0

PRE

AI

DOI：10.1016/j.cpc.2026.110170

Original

Original request for help

Save

Abstract

En 中文

The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions, we extend the random batch list (RBL) concept to the EAM potential, resulting in the RBL-EAM algorithm. The newly presented method introduces two ”core-shell” lists for approximately computing the host electron densities and the force terms, respectively. Direct interactions are computed in the core regions, while in the shell zones a random batch list is used to reduce the number of interaction pairs, leading to significant reductions in both computational complexity and storage requirements. We provide an approximately unbiased estimate of the host electron densities and the force terms. Since metallic systems are Newton-pair systems, we extend the RBL-EAM algorithm to exploit this property, thereby halving the computational cost. Numerical examples, including the lattice constant, the radial distribution function, and the elastic constants, demonstrate that the RBL-EAM method significantly accelerates simulations several times without compromising accuracy.

Keywords:

Random batch list

Embedded atom method

Metallic systems

Molecular dynamics

Computational efficiency

Random batch list method for metallic system with embedded atom potential

Abstract

Journal

Organization