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  • Letter
  • Open Access

Nonstabilizerness in molecular bonding

Matthieu Sarkis* and Alexandre Tkatchenko†

  • *Contact author: matthieu.sarkis@uni.lu
  • †Contact author: alexandre.tkatchenko@uni.lu
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Phys. Rev. Research 8, L022048 – Published 11 June, 2026

DOI: https://doi.org/10.1103/f62c-47jb

Abstract

Isolated atoms as well as molecules at equilibrium are presumed to be simple from the point of view of quantum computational complexity. Here, we show that the process of chemical bond formation is accompanied by a marked increase in the quantum complexity of the electronic ground state. By studying the hydrogen dimer H2 as a prototypical example, we demonstrate that when two hydrogen atoms form a bond, a specific measure of quantum complexity exhibits a pronounced peak that closely follows the behavior of the binding energy. This measure of quantum complexity, known as magic in the quantum information literature, reflects how difficult it is to simulate the state using classical methods. We show that the observations for H2 also hold for a collection of other dimers, including the weakly bonded diatomic helium dimer He2. This observation suggests that regions of strong bonding formation or breaking are also regions of enhanced intrinsic quantum complexity. This insight suggests a connection of quantum information measures to chemical reactivity and advocates the use of stretched molecules as a quantum computational resource.

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Phys. Rev. Research 8, L022048– Published 11 June, 2026
  • Received 20 June 2025
  • Accepted 20 May 2026
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