论文标题
用量子计算机对量子化学计算的溶剂分布影响
Solvent distribution effects on quantum chemical calculations with quantum computers
论文作者
论文摘要
我们提出了三维参考相互作用位点模型自洽场（3D-RISM-SCF）理论的组合，以考虑在量子型混合计算框架内考虑溶剂分布效应。目前的方法是3D-RISM-VQE，由于统计溶剂分布的分析处理，溶剂构型取样中不包括任何统计误差。我们应用3D-RISM-VQE来计算水分子周围溶剂水的空间分布函数，NaCl的电势和Helmholtz能量曲线，并进行H $ _2 $ O和NH $ _44^+$的H $ _2 $ O和NH $ o _2 $ O和NH $ _4^+$的Helmholtz Energy Components分析。此外，我们利用3D-RISM-VQE分析了使用分子电子汉密尔顿分子的$ l^1 $ norms使用$ l^1 $ norms的计算，溶剂效应改变了量子计算的效率。我们的结果表明，在溶液中量子计算机上量子化学计算的效率几乎与气相相同。
We present a combination of three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory and the variational quantum eigensolver (VQE) to consider the solvent distribution effects within the framework of quantum-classical hybrid computing. The present method, 3D-RISM-VQE, does not include any statistical errors from the solvent configuration sampling owing to the analytical treatment of the statistical solvent distribution. We apply 3D-RISM-VQE to compute the spatial distribution functions of solvent water around a water molecule, the potential and Helmholtz energy curves of NaCl, and to conduct Helmholtz energy component analysis of H$_2$O and NH$_4^+$. Moreover, we utilize 3D-RISM-VQE to analyze the extent to which solvent effects alter the efficiency of quantum calculations compared with calculations in the gas phase using the $L^1$-norms of molecular electronic Hamiltonians. Our results demonstrate that the efficiency of quantum chemical calculations on a quantum computer in solution is virtually the same as in the gas phase.
