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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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