Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume -, Issue -, Pages 3491-3497Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.3c003303491J
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Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the hardware limitations of the available noisy near-term quantum devices, their application is currently limited only to small chemical systems. One way for extending the range of applicability can be achieved within the quantum embedding approach, such as the projection-based embedding method, which combines the variational quantum eigensolver (VQE) algorithm with density functional theory (DFT). The developed VQE-in-DFT method has been efficiently implemented on a real quantum device and shown potential for simulating systems with a strongly correlated fragment on a quantum computer.
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the hardware limitations of the available noisy near-term quantum devices, their application is currently limited only to small chemical systems. One way for extending the range of applicability can be achieved within the quantum embedding approach. Herein, we employ the projection-based embedding method for combining the variational quantum eigensolver (VQE) algorithm, although not limited to, with density functional theory (DFT). The developed VQE-in-DFT method is then implemented efficiently on a real quantum device and employed for simulating the triple bond breaking process in butyronitrile. The results presented herein show that the developed method is a promising approach for simulating systems with a strongly correlated fragment on a quantum computer.
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