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A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead to a more comprehensive foundation for chemical bonding theory. Building on this promising development, our work provides a refined discussion of quantum information theoretical concepts by introducing the physical correlation and its separation into classical and quantum parts as distinctive quantifiers of electronic structure. In particular, we succeed in quantifying the entanglement. Intriguingly, our results for different molecules reveal that the total correlation between orbitals is mainly classical, raising questions about the general significance of entanglement in chemical bonding. Our work also shows that implementing the fundamental particle number superselection rule, so far not accounted for in quantum chemistry, removes a major part of correlation and entanglement previously seen. In that respect, realizing quantum information processing tasks with molecular systems might be more challenging than anticipated.
In recent decades it was established that the quantum measurements of physical quantities in space-time points divided by space-like intervals may be correlated. Though such correlation follows from the formulas of quantum mechanics its physics so fa
We provide an analytical tripartite-study from the generalized $R$-matrix. It provides the upper bound of the maximum violation of Mermins inequality. For a generic 2-qubit pure state, the concurrence or $R$-matrix characterizes the maximum violation
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and quantum com
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis accuracy for hy
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly de-scribe stro