A combined quantum-classical method applied to material design: optimization and discovery of photochromic materials for photopharmacology applications

• URL: http://arxiv.org/abs/2310.04215v1
• Date: Fri, 6 Oct 2023 13:02:14 GMT
• Title: A combined quantum-classical method applied to material design: optimization and discovery of photochromic materials for photopharmacology applications
• Authors: Qi Gao, Michihiko Sugawara, Paul D. Nation, Takao Kobayashi, Yu-ya Ohnishi, Hiroyuki Tezuka, Naoki Yamamoto
• Abstract summary: Integration of quantum chemistry simulations, machine learning techniques, and optimization calculations is expected to accelerate material discovery. We develop a combined quantum-classical computing scheme involving the computational-basis Variational Quantum Deflation (cVQD) method for calculating excited states of a general classical Hamiltonian. We show that cVQD on a real quantum device produces results with accuracy comparable to the ideal calculations on a simulator.
• Score: 3.82551683121998
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Integration of quantum chemistry simulations, machine learning techniques, and optimization calculations is expected to accelerate material discovery by making large chemical spaces amenable to computational study; a challenging task for classical computers. In this work, we develop a combined quantum-classical computing scheme involving the computational-basis Variational Quantum Deflation (cVQD) method for calculating excited states of a general classical Hamiltonian, such as Ising Hamiltonian. We apply this scheme to the practical use case of generating photochromic diarylethene (DAE) derivatives for photopharmacology applications. Using a data set of 384 DAE derivatives quantum chemistry calculation results, we show that a factorization-machine-based model can construct an Ising Hamiltonian to accurately predict the wavelength of maximum absorbance of the derivatives, $\lambda_{\rm max}$, for a larger set of 4096 DAE derivatives. A 12-qubit cVQD calculation for the constructed Ising Hamiltonian provides the ground and first four excited states corresponding to five DAE candidates possessing large $\lambda_{\rm max}$. On a quantum simulator, results are found to be in excellent agreement with those obtained by an exact eigensolver. Utilizing error suppression and mitigation techniques, cVQD on a real quantum device produces results with accuracy comparable to the ideal calculations on a simulator. Finally, we show that quantum chemistry calculations for the five DAE candidates provides a path to achieving large $\lambda_{\rm max}$ and oscillator strengths by molecular engineering of DAE derivatives. These findings pave the way for future work on applying hybrid quantum-classical approaches to large system optimization and the discovery of novel materials.

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