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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

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Related Experiment Video

Updated: Sep 12, 2025

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps

Published on: August 17, 2017

Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer.

Gabriel Greene-Diniz¹, Chris N Self², Michal Krompiec³

¹Quantinuum, Terrington House, 13-15 Hills Road, Cambridge, CB2 1NL, United Kingdom. gabriel.greene-diniz@quantinuum.com.

Scientific Reports

|August 4, 2025

Summary

Quantum computing accurately quantifies molecular orbital entanglement for battery materials. This method overcomes classical limitations, revealing entanglement vanishes without specific electron configurations.

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Area of Science:

Quantum chemistry
Computational materials science
Quantum information science

Background:

Quantifying molecular orbital correlation and entanglement is crucial for understanding quantum effects in chemical reactions.
Classical computation of these quantum properties is often limited by the computational cost of storing wavefunctions.
Strongly correlated systems, like those in lithium-ion battery chemistry, present significant computational challenges.

Purpose of the Study:

To utilize a trapped-ion quantum computer to calculate orbital entanglement and correlation in a relevant molecular system.
To demonstrate the feasibility of using quantum computation for accurate estimation of molecular entanglement.
To investigate the conditions under which one-orbital entanglement occurs in molecular systems.

Main Methods:

Employed the Quantinuum H1-1 trapped-ion quantum computer.
Calculated von Neumann entropies to quantify orbital correlation and entanglement.
Incorporated fermionic superselection rules to reduce measurement overhead.
Utilized commuting sets of Pauli operators for further optimization.
Applied low-overhead noise reduction techniques.

Main Results:

Achieved excellent agreement between quantum computation results and noiseless benchmarks.
Demonstrated accurate estimation of correlations and entanglement between molecular orbitals via quantum computation.
Showed that one-orbital entanglement is absent unless opposite-spin open shell configurations are present in the wavefunction.

Conclusions:

Quantum computation provides an accurate and feasible method for quantifying molecular orbital entanglement.
Fermionic superselection rules and optimized measurement strategies enhance the efficiency of quantum calculations.
The presence of specific electron configurations is a key factor for one-orbital entanglement in molecular systems.