论文标题
用于电子结构计算的量子HF/DFT-插入算法：扩展到复杂的分子系统
Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations: Scaling up to Complex Molecular Systems
论文作者
论文摘要
在不久的将来，材料和药物设计可以通过量子计算机辅助模拟来帮助。这些有可能针对最强大的古典计算机纠缠的化学系统。但是，当代量子计算机提供的资源仍然有限，将化学模拟限制为非常简单的分子。为了快速扩展到更有趣的分子系统，我们提出将量子电子结构计算嵌入到在Hartree-fock（HF）（HF）或密度功能理论（DFT）理论水平上获得的经典计算环境中。我们通过构建有效的哈密顿量来实现这一目标，该有效的哈密顿量结合了平均场电位，该电位描述了非活性电子对所选活动空间（AS）的作用。 AS Hamiltonian的基态取决于变异量子本质量（VQE）算法。使用拟议的迭代DFT嵌入方案，我们能够获得单个吡啶分子的能量校正项，无论选择哪种吡啶分子，它都超过了完整的活动空间自我一致场（CASSCF）结果。
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by contemporary quantum computers are still limited, restricting the chemical simulations to very simple molecules. In order to rapidly scale up to more interesting molecular systems, we propose the embedding of the quantum electronic structure calculation into a classically computed environment obtained at the Hartree-Fock (HF) or Density Functional Theory (DFT) level of theory. We achieve this by constructing an effective Hamiltonian that incorporates a mean field potential describing the action of the inactive electrons on a selected Active Space (AS). The ground state of the AS Hamiltonian is determined by means of the Variational Quantum Eigensolver (VQE) algorithm. With the proposed iterative DFT embedding scheme we are able to obtain energy correction terms for a single pyridine molecule that outperform the Complete Active Space Self Consistent Field (CASSCF) results regardless of the chosen AS.
