A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons,Journal of Chemical Theory and Computation

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A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-02-24 , DOI: 10.1021/acs.jctc.9b01125
Nicholas H. Stair ₁ , Renke Huang ₁ , Francesco A. Evangelista ₁

Affiliation

We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase estimation algorithm that generates a target state as a linear combination of non-orthogonal Krylov basis states. This basis is constructed from a set of reference states via real-time evolution; thus, avoiding the numerical optimization of parameters. An efficient algorithm for the evaluation of the off-diagonal matrix elements of the overlap and Hamiltonian matrices is discussed and a selection procedure is introduced to identify a basis of orthogonal references that ameliorates the linear dependency problem. Preliminary benchmarks on linear H₆, H₈, and BeH₂ indicate that MRSQK can predict the energy of these systems accurately using very compact Krylov bases.

中文翻译：

强相关电子的多参考量子Krylov算法

我们介绍了一种适用于多体问题量子模拟的多参考选择量子Krylov（MRSQK）算法。MRSQK是量子相位估计算法的一种低成本替代方案，该算法可将目标状态生成为非正交Krylov基态的线性组合。该基础是通过实时演化从一组参考状态构建的；因此，避免了参数的数值优化。讨论了一种有效的算法，用于评估重叠矩阵和哈密顿矩阵的非对角矩阵元素，并介绍了一种选择过程，以确定可改善线性相关性问题的正交参考的基础。线性H ₆，H ₈和BeH _2的初步基准表示MRSQK可以使用非常紧凑的Krylov基数准确预测这些系统的能量。

更新日期：2020-02-24

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