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Published in 2024 at "Scientific Reports"
DOI: 10.1038/s41598-025-04365-x
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…
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Keywords:
entanglement;
molecular orbitals;
correlation entanglement;
entanglement molecular ... See more keywords