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首页> 外文期刊>ACS Central Science >Quantum Chemistry on Quantum Computers: A Method for Preparation of Multiconfigurational Wave Functions on Quantum Computers without Performing Post-Hartree–Fock Calculations
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Quantum Chemistry on Quantum Computers: A Method for Preparation of Multiconfigurational Wave Functions on Quantum Computers without Performing Post-Hartree–Fock Calculations

机译：量子计算机上的量子化学：一种无需执行后Hartree-Fock计算即可在量子计算机上制备多配置波函数的方法

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摘要

The full configuration interaction (full-CI) method is capable of providing the numerically best wave functions and energies of atoms and molecules within basis sets being used, although it is intractable for classical computers. Quantum computers can perform full-CI calculations in polynomial time against the system size by adopting a quantum phase estimation algorithm (QPEA). In the QPEA, the preparation of initial guess wave functions having sufficiently large overlap with the exact wave function is recommended. The Hartree–Fock (HF) wave function is a good initial guess only for closed shell singlet molecules and high-spin molecules carrying no spin-β unpaired electrons, around their equilibrium geometry, and thus, the construction of multiconfigurational wave functions without performing post-HF calculations on classical computers is highly desired for applying the method to a wide variety of chemistries and physics. In this work, we propose a method to construct multiconfigurational initial guess wave functions suitable for QPEA-based full-CI calculations on quantum computers, by utilizing diradical characters computed from spin-projected UHF wave functions. The proposed approach drastically improves the wave function overlap, particularly in molecules with intermediate diradical characters.
机译：完全配置交互（full-CI）方法能够提供数值上最佳的波函数以及所使用的基础集中的原子和分子的能量，尽管这对于经典计算机而言是很难解决的。量子计算机可以通过采用量子相位估计算法（QPEA）在相对于系统大小的多项式时间内执行全CI计算。在QPEA中，建议准备与精确波动函数有足够大重叠的初始猜测波动函数。仅对于闭壳单线态分子和不携带自旋β不成对电子的高自旋分子及其平衡几何构型，Hartree-Fock（HF）波函数是一个很好的初始猜测，因此，在不执行后处理的情况下构造多构型波函数对于将方法应用于各种化学和物理学，非常需要在经典计算机上进行-HF计算。在这项工作中，我们提出了一种方法，该方法利用自旋投影UHF波函数计算出的双径向特征，构造适用于量子计算机上基于QPEA的全CI计算的多配置初始猜测波函数。所提出的方法极大地改善了波函数重叠，特别是在具有中间双自由基特征的分子中。

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