Reduced purities as measures of decoherence in many-electron systems

TL;DR

This paper introduces a hierarchy of reduced purity measures to characterize electronic decoherence in many-electron systems using only reduced density matrices, providing tools to interpret decoherence effects without full many-body information.

Contribution

It develops a hierarchy of reduced purity measures based on reduced electronic density matrices, clarifies their interpretation, and demonstrates their practical application in analyzing decoherence dynamics.

Findings

Reduced purities can distinguish decoherence from electronic correlations.

Explicit formulas for one- and two-body reduced purities are provided.

Application to a model molecular system illustrates the measures' effectiveness.

Abstract

A hierarchy of measures of decoherence for many-electron systems that is based on the purity and the hierarchy of reduced electronic density matrices is presented. These reduced purities can be used to characterize electronic decoherence in the common case when the many-body electronic density matrix is not known and only reduced information about the electronic subsystem is available. Being defined from reduced electronic quantities, the interpretation of the reduced purities is more intricate than the usual (many-body) purity. This is because the nonidempotency of the $r$-body reduced electronic density matrix that is the basis of the reduced purity measures can arise due to decoherence or due to electronic correlations. To guide the interpretation, explicit expressions are provided for the one-body and two-body reduced purities for a general electronic state. Using them, the information content and structure of the one-body and two-body reduced purities is established, and limits on the changes that decoherence can induce are elucidated. The practical use of the reduced purities to understand decoherence dynamics in many-electron systems is exemplified through an analysis of the electronic decoherence dynamics in a model molecular system.