Geometrical Ambiguity of Pair Statistics. I. Point Configurations

TL;DR

This paper investigates the limitations of using pair distribution functions to uniquely reconstruct point configurations, introducing the concept of the $\ extbf{D}$ space to analyze the realizability and ambiguity of such configurations.

Contribution

It introduces the $\mathbb{D}$ space framework to characterize the realizability and ambiguity of point configurations from pair distances, demonstrating the non-uniqueness of reconstructions.

Findings

Pair information is generally insufficient for unique configuration reconstruction.

Conditions for realizability of pair distances are derived and characterized.

Explicit degenerate configurations are constructed within the $\mathbb{D}$ space.

Abstract

Point configurations have been widely used as model systems in condensed matter physics, materials science and biology. Statistical descriptors such as the $n$-body distribution function $g_n$ is usually employed to characterize the point configurations, among which the most extensively used is the pair distribution function $g_2$. An intriguing inverse problem of practical importance that has been receiving considerable attention is the degree to which a point configuration can be reconstructed from the pair distribution function of a target configuration. Although it is known that the pair-distance information contained in $g_2$ is in general insufficient to uniquely determine a point configuration, this concept does not seem to be widely appreciated and general claims of uniqueness of the reconstructions using pair information have been made based on numerical studies. In this paper, we introduce the idea of the distance space, called the $\mathbb{D}$ space. The pair distances of a specific point configuration are then represented by a single point in the $\mathbb{D}$ space. We derive the conditions on the pair distances that can be associated with a point configuration, which are equivalent to the realizability conditions of the pair distribution function $g_2$. Moreover, we derive the conditions on the pair distances that can be assembled into distinct configurations. These conditions define a bounded region in the $\mathbb{D}$ space. By explicitly constructing a variety of degenerate point configurations using the $\mathbb{D}$ space, we show that pair information is indeed insufficient to uniquely determine the configuration in general. We also discuss several important problems in statistical physics based on the $\mathbb{D}$ space.