Realizable hyperuniform and nonhyperuniform particle configurations with targeted spectral functions via effective pair interactions

Abstract

The capacity to identify realizable many-body configurations associated with targeted functional forms for the pair correlation function $g_2(r)$ or its corresponding structure factor $S(k)$ is of great fundamental and practical importance. A major aim of this paper is to expand our theoretical knowledge of the class of pair correlation functions or structure factors that are realizable by classical disordered ensembles of particle configurations. We first introduce a theoretical formalism that provides a means to draw classical particle configurations from canonical ensembles with certain pairwise-additive potentials that could correspond to targeted analytical functional forms for the structure factor. This formulation enables us to devise an improved algorithm to construct systematically canonical-ensemble particle configurations with such targeted pair statistics. We test the algorithm by targeting several different structure factors across dimensions that are known to be realizable and one hyperuniform target that is known to be nontrivially unrealizable. Subsequently, we also target several families of structure-factor functions that meet the known necessary realizability conditions but were heretofore not known to be realizable. Moreover, we also explore unusual nonhyperuniform targets, including "hyposurficial" and "anti-hyperuniform" examples. In all of these instances, the targeted structure factors were achieved with high accuracy, suggesting that they are indeed realizable by equilibrium configurations with pairwise interactions at positive temperatures. Our findings lead us to the conjecture that any realizable structure factor corresponding to either a translationally invariant equilibrium or nonequilibrium system can be attained by an equilibrium ensemble involving only effective pair interactions.