Jain Naman, Di Felice Rosa
Ming Hsieh Department of Electrical and Computer Engineering, Viterbi School of Engineering, and Department of Physics and Astronomy, Dana and David Dornsife College of Letters, Arts and Sciences, University of Southern California, Los Angeles, California 90089, United States.
Departments of Physics and Astronomy, and Quantitative and Computational Biology, Dana and David Dornsife College of Letters, Arts and Sciences, University of Southern California, Los Angeles, California 90089, United States.
J Chem Theory Comput. 2025 Jun 10;21(11):5697-5711. doi: 10.1021/acs.jctc.5c00469. Epub 2025 May 28.
We present a hybrid classical-quantum computational pipeline for the determination of adsorption energies of a benzotriazole molecule on an aluminum alloy surface relevant for the transport industry, in particular to address the corrosion problem. The molecular adsorbate and substrate alloy were selected by interrogating molecular and materials databases, in search for desired criteria. The protocol can be generalized to other surfaces with arbitrary orientation and chemical composition, as well as to other molecular adsorbates. It includes three main steps based on mean-field electronic structure calculations, embedding theories and quantum algorithms. The quantum computing step demonstrated here with the variational quantum eigensolver is amenable to any other reliable quantum algorithm for ground-state energy estimation. Excited-state energies can also be taken into account in the quantum computing step, if the target reaction involves excited states.
我们提出了一种混合经典 - 量子计算流程，用于确定苯并三唑分子在与运输行业相关的铝合金表面上的吸附能，特别是为了解决腐蚀问题。通过查询分子和材料数据库来选择分子吸附质和基底合金，以寻找所需标准。该协议可以推广到具有任意取向和化学成分的其他表面，以及其他分子吸附质。它包括基于平均场电子结构计算、嵌入理论和量子算法的三个主要步骤。这里用变分量子本征求解器演示的量子计算步骤适用于任何其他用于基态能量估计的可靠量子算法。如果目标反应涉及激发态，激发态能量也可以在量子计算步骤中考虑。
