标题： 使用量子计算机进行原子层沉积的模拟 显示英文标题

标题： Simulation of Atomic Layer Deposition with a Quantum Computer

摘要： 在本工作中，我们研究了通过基于碳纳米管的量子计算模拟器实现的原子层沉积（ALD）锆的过程，该模拟器代表了基于量子位的架构特征。 ALD过程控制在多个技术应用中至关重要，例如自旋电子学、催化和可再生能源存储。 我们首先推导出一个大型从头算模型，描述前驱分子接近无限羟基化硅（100）表面的情况。 特别是，我们在三种构型中优化几何结构：反应物、过渡态和产物。 随后，我们为每种状态推导出一个有效的小簇模型。 然后对这些小簇进行原子价活性空间（AVAS）变换，得到有效的量子位哈密顿量，该哈密顿量使用变分量子本征求解器（VQE）算法进行求解。 我们研究了反应活化能垒随活性空间大小的收敛性，并在无噪声模拟器和代表碳纳米管量子位架构的模拟器上进行了量子计算基准测试，包括适当的噪声模型和后选择误差缓解。 这些计算显示了两种模拟模式之间良好的一致性。 我们的VQE计算提供了对单确定子DFT和HF状态的多构型校正，并为ALD反应的常规量子计算铺平了道路。 显示英文摘要

摘要： In this work, we present the study of an atomic layer deposition (ALD) of zirconium by means of a quantum computation on an emulator representing the features of an architecture based on qubits implemented on carbon nanotubes. ALD process control is key in several technological applications such as spintronics, catalysis and renewable energy storage. We first derive a large ab-initio model of the precursor molecule approaching the infinite hydroxylated silicon (100) surface. In particular, we optimize geometry in three configurations: reactants, transition state and products. Subsequently, we derive an effective small cluster model for each state. Atomic valence active space (AVAS) transformation is then performed on these small clusters, leading to an effective qubit Hamiltonian, which is solved using the Variational Quantum Eigensolver (VQE) algorithm. We study the convergence of the reaction activation barrier with respect to the active space size and benchmark quantum calculations on a noiseless emulator and on an emulator representing a carbon nanotube qubit architecture, including an appropriate noise model and post-selection error mitigation. These calculations reveal an excellent agreement between the two emulation modes. Our VQE calculations provide the multi-configurational corrections to the single determinant DFT and HF states and pave the way for the routine quantum calculations of ALD reactions.