标题： 一种量子计算方法用于模拟腐蚀抑制 显示英文标题

标题： A Quantum Computing Approach to Simulating Corrosion Inhibition

摘要： 这项工作展示了用于研究铝表面腐蚀抑制机制的混合量子-经典计算方法的系统实现。 我们提出了一种集成的工作流程，通过活性空间嵌入方案将密度泛函理论（DFT）与量子算法结合，特别应用于研究1,2,4-三唑和1,2,4-三唑-3-硫醇在Al111表面的抑制作用。 我们的实现利用了ADAPT-VQE算法，并与经典DFT计算进行基准测试，分别获得了1,2,4-三唑和1,2,4-三唑-3-硫醇的结合能为-0.386 eV和-1.279 eV。 硫醇衍生物的增强结合能与关于硫功能化抑制剂改善腐蚀保护的实验观察结果一致。 该方法使用orb-d3-v2机器学习势进行快速几何优化，随后使用CP2K程序进行准确的DFT计算，采用PBE泛函和Grimme的D3色散校正。 我们在较小系统上的基准测试显示，StatefulAdaptVQE实现的计算速度提高了5-6倍，同时保持了准确性。 这项工作建立了一个用于研究周期性系统的量子加速材料科学的工作流程，证明了混合量子-经典方法在研究腐蚀抑制应用中的表面吸附物相互作用的可行性。 其中的方法可以转移到其他应用，如碳捕获和电池材料研究。 显示英文摘要

摘要： This work demonstrates a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. We present an integrated workflow combining density functional theory (DFT) with quantum algorithms through an active space embedding scheme, specifically applied to studying 1,2,4-Triazole and 1,2,4-Triazole-3-thiol inhibitors on Al111 surfaces. Our implementation leverages the ADAPT-VQE algorithm with benchmarking against classical DFT calculations, achieving binding energies of -0.386 eV and -1.279 eV for 1,2,4-Triazole and 1,2,4-Triazole-3-thiol, respectively. The enhanced binding energy of the thiol derivative aligns with experimental observations regarding sulfur-functionalized inhibitors' improved corrosion protection. The methodology employs the orb-d3-v2 machine learning potential for rapid geometry optimizations, followed by accurate DFT calculations using CP2K with PBE functional and Grimme's D3 dispersion corrections. Our benchmarking on smaller systems reveals that StatefulAdaptVQE implementation achieves a 5-6x computational speedup while maintaining accuracy. This work establishes a workflow for quantum-accelerated materials science studying periodic systems, demonstrating the viability of hybrid quantum-classical approaches for studying surface-adsorbate interactions in corrosion inhibition applications. In which, can be transferable to other applications such as carbon capture and battery materials studies.