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Register a new userConcept of orbital entanglement and correlation in quantum chemistry
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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.
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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 far remains unclear and there is a number of different and rather contradictory interpretations. They concern particularly the so-called Einstein-Podolsky-Rosen paradox where the momentary action at a distance together with non-local entangled states is used for the interpretation. We assume that the quantum theory can be formulated as local and look for the consequences of this assumption. Accordingly we try to explain the correlation phenomena in a local way looking for the origin of correlation. To exclude a presupposed correlation of participating quantum particles we consider two independent particle sources and two detectors that are independent as well. We show that the origin of the correlation is the feature that the occupation number of a particle (and other its measurable quantities) is formed by a pair of complex conjugated wave functions with in general arbitrary phases. We consider this point as crucial as it provides interpretation of the observed correlation phenomena that may otherwise look puzzling. We briefly discuss a special type of noise that is typical for the quantum correlation phenomena.
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 of Bells inequality. Therefore, people expect that the maximum violation should be proper to quantify Quantum Entanglement. The $R$-matrix gives the maximum violation of Bells inequality. For a general 3-qubit state, we have five invariant entanglement quantities up to local unitary transformations. We show that the five invariant quantities describe the correlation in the generalized $R$-matrix. The violation of Mermins inequality is not a proper diagnosis due to the non-monotonic behavior. We then classify 3-qubit quantum states. Each classification quantifies Quantum Entanglement by the total concurrence. In the end, we relate the experiment correlators to Quantum Entanglement.
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 computers. Despite their ability to describe essential physics with relatively few basis functions, these representations can suffer from a quartic growth of the number of integrals. Recent results have shown that, for some quantum and classical algorithms, moving to representations with diagonal two-body operators can result in dramatically lower asymptotic costs, even if the number of functions required increases significantly. We introduce a way to interpolate between the two regimes in a systematic and controllable manner, such that the number of functions is minimized while maintaining a block diagonal structure of the two-body operator and desirable properties of an original, primitive basis. Techniques are analyzed for leveraging the structure of this new representation on quantum computers. Empirical results for hydrogen chains suggest a scaling improvement from $O(N^{4.5})$ in molecular orbital representations to $O(N^{2.6})$ in our representation for quantum evolution in a fault-tolerant setting, and exhibit a constant factor crossover at 15 to 20 atoms. Moreover, we test these methods using modern density matrix renormalization group methods classically, and achieve excellent accuracy with respect to the complete basis set limit with a speedup of 1-2 orders of magnitude with respect to using the primitive or Gaussian basis sets alone. These results suggest our representation provides significant cost reductions while maintaining accuracy relative to molecular orbital or strictly diagonal approaches for modest-sized systems in both classical and quantum computation for correlated systems.
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 hydrogen and lithium dimers, comparable to simulations requiring twenty or more qubits. We developed an approach to minimize the impact of experimental noise on the stability of the generalized eigenvalue problem, a crucial component of the quantum algorithm. In addition, we were able to obtain an accurate potential energy curve for the nitrogen dimer in a quantum simulation on a classical computer.
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 strong correlation and complex systems, which are the great challenge in current chemistry simulation. In this paper, we will present a standalone quantum simulation tool for chemistry, ChemiQ, which is designed to assist people carry out chemical research or molecular calculation on real or virtual quantum computers. Under the idea of modular programming in C++ language, the software is designed as a full-stack tool without third-party physics or chemistry application packages. It provides services as follow: visually construct molecular structure, quickly simulate ground-state energy, scan molecular potential energy curve by distance or angle, study chemical reaction, and return calculation results graphically after analysis.
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