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Register a new userClassical and Quantum Orbital Correlations in the Molecular Electronic States
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The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of near-exact electronic wavefunctions. On the other hand, its existence in composite systems may give rise to nonclassical correlations that are regarded now as a resource in quantum technologies. Here, we approach the electronic ground states of three prototypical molecules from the point of view of fermionic information theory. For the first time in the literature, we properly decompose the pairwise orbital correlations into their classical and quantum parts in the presence of superselection rules. We observe that quantum orbital correlations can be stronger than classical orbital correlations though not often. Also, quantum orbital correlations can survive even in the absence of orbital entanglement depending on the symmetries of the constituent orbitals. Finally, we demonstrate that orbital entanglement would be underestimated if the orbital density matrices were treated as qubit states.
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A locking protocol between two parties is as follows: Alice gives an encrypted classical message to Bob which she does not want Bob to be able to read until she gives him the key. If Alice is using classical resources, and she wants to approach unconditional security, then the key and the message must have comparable sizes. But if Alice prepares a quantum state, the size of the key can be comparatively negligible. This effect is called quantum locking. Entanglement does not play a role in this quantum advantage. We show that, in this scenario, the quantum discord quantifies the advantage of the quantum protocol over the corresponding classical one for any classical-quantum state.
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to describe quantum states characterized by strong electronic correlations and multi-reference projective methods become necessary. On the other hand, quantum algorithms for the solution of many-electron problems have also emerged recently. The quantum UCC with singles and doubles (q-UCCSD) is a popular wavefunction Ansatz for the Variational Quantum Eigensolver (VQE) algorithm. The variational nature of this approach can lead to significant advantages compared to its classical equivalent in the projected form, in particular for the description of strong electronic correlation. However, due to the large number of gate operations required in q-UCCSD, approximations need to be introduced in order to make this approach implementable in a state-of-the-art quantum computer. In this work, we evaluate several variants of the standard q-UCCSD Ansatz in which only a subset of excitations is included. In particular, we investigate the singlet and pair q-UCCD approaches combined with orbital optimization. We show that these approaches can capture the dissociation/distortion profiles of challenging systems such as H$_4$, H$_2$O and N$_2$ molecules, as well as the one-dimensional periodic Fermi-Hubbard chain. These results promote the future use of q-UCC methods for the solution of challenging electronic structure problems in quantum chemistry.
Quantum discord quantifies non-classical correlations in a quantum system including those not captured by entanglement. Thus, only states with zero discord exhibit strictly classical correlations. We prove that these states are negligible in the whole Hilbert space: typically a state picked out at random has positive discord; and, given a state with zero discord, a generic arbitrarily small perturbation drives it to a positive-discord state. These results hold for any Hilbert-space dimension, and have direct implications on quantum computation and on the foundations of the theory of open systems. In addition, we provide a simple necessary criterion for zero quantum discord. Finally, we show that, for almost all positive-discord states, an arbitrary Markovian evolution cannot lead to a sudden, permanent vanishing of discord.
Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One example of such a hybrid quantum-classical approach is the variational quantum eigensolver (VQE) built to utilize quantum resources for the solution of eigenvalue problems and optimizations with minimal coherence time requirements by leveraging classical computational resources. These algorithms have been placed among the candidates for first to achieve supremacy over classical computation. Here, we provide evidence for the conjecture that variational approaches can automatically suppress even non-systematic decoherence errors by introducing an exactly solvable channel model of variational state preparation. Moreover, we show how variational quantum-classical approaches fit in a more general hierarchy of measurement and classical computation that allows one to obtain increasingly accurate solutions with additional classical resources. We demonstrate numerically on a sample electronic system that this method both allows for the accurate determination of excited electronic states as well as reduces the impact of decoherence, without using any additional quantum coherence time or formal error correction codes.
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.
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