Inverse design of simple pairwise interactions with low-coordinated 3D lattice ground states

TL;DR

This paper shows how inverse statistical mechanics can design simple pairwise potentials that stabilize low-coordinated 3D lattices like diamond and simple cubic over various densities.

Contribution

It introduces a method to discover simple, isotropic, convex-repulsive potentials for stabilizing specific low-coordinated 3D lattices.

Findings

Successfully designed potentials for diamond and simple cubic lattices

Potential stability over a wide density range

Potential simplicity with short-range, isotropic, convex-repulsive features

Abstract

We demonstrate that inverse statistical mechanical optimization can be used to discover simple (e.g., short-range, isotropic, and convex-repulsive) pairwise interparticle potentials with three-dimensional diamond or simple cubic lattice ground states over a wide range of densities.