Kaliakin Danil, Shajan Akhil, Liang Fangchun, Merz Kenneth M
Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44106, United States.
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.
J Phys Chem B. 2025 Jun 12;129(23):5788-5796. doi: 10.1021/acs.jpcb.5c01030. Epub 2025 May 16.
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is critical for biochemical and medical applications. However, all of the previous applications of the SQD method were shown for gas-phase simulations of the electronic structure. The present work aims to bridge this gap by introducing the integral equation formalism polarizable continuum model (IEF-PCM) of solvent into the SQD calculations. We perform SQD/cc-pVDZ IEF-PCM simulations of methanol, methylamine, ethanol, and water in aqueous solution using quantum hardware and compare our results to CASCI/cc-pVDZ IEF-PCM simulations. Our simulations on ibm_cleveland, ibm_kyiv, and ibm_marrakesh quantum devices are performed with 27, 30, 41, and 52 qubits demonstrating the scalability of SQD IEF-PCM simulations.
基于样本的量子对角化（SQD）方法在分子系统基态能量的以量子为中心的模拟中显示出巨大潜力。在电子结构模拟中纳入溶质 - 溶剂相互作用对于生化和医学应用至关重要。然而，SQD方法以前的所有应用都仅针对电子结构的气相模拟。目前的工作旨在通过将溶剂的积分方程形式极化连续介质模型（IEF - PCM）引入SQD计算来弥合这一差距。我们使用量子硬件对甲醇、甲胺、乙醇和水溶液中的水进行了SQD / cc - pVDZ IEF - PCM模拟，并将我们的结果与CASCI / cc - pVDZ IEF - PCM模拟进行比较。我们在ibm_cleveland、ibm_kyiv和ibm_marrakesh量子设备上的模拟分别使用了27、30、41和52个量子比特，证明了SQD IEF - PCM模拟的可扩展性。
