Are Molecules Magical? Non-Stabilizerness in Molecular Bonding

• URL: http://arxiv.org/abs/2504.06673v1
• Date: Wed, 09 Apr 2025 08:14:27 GMT
• Title: Are Molecules Magical? Non-Stabilizerness in Molecular Bonding
• Authors: Matthieu Sarkis, Alexandre Tkatchenko,
• Abstract summary: Isolated atoms as well as molecules at equilibrium are presumed to be simple from the point of view of quantum computational complexity.<n>We show that the process of chemical bond formation is accompanied by a marked increase in the quantum complexity of the electronic ground state.
• Score: 50.24983453990065
• License: http://creativecommons.org/licenses/by/4.0/
• 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 H$_{2}$ 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. 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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