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

ABSTRACT: Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here we use the Quantinuum H1-1 trapped-ion quantum computer to calculate von Neumann entropies which quantify the orbital correlation and entanglement in a strongly correlated molecular system relevant to lithium-ion batteries (vinylene carbonate interacting with an O₂ molecule). As shown in previous works, fermionic superselection rules decrease correlations and reduce measurement overheads for constructing orbital reduced density matrices. Taking into account superselection rules we further reduce the number of mea

SUBMITTER: Greene-Diniz G 

PROVIDER: S-EPMC12322021 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature