arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2009.03537quant-phphysics.chem-phphysics.comp-ph
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哈密顿量最低本征态精确解收敛级数的量子算法

Quantum Algorithm for a Convergent Series of Approximations towards the Exact Solution of the Lowest Eigenstates of a Hamiltonian

Zhiyong Zhang

摘要:

我们提出了量子算法,局部幺正算子的线性组合的哈密顿量,哈密顿矩阵向量的产品和预处理与移位约化哈密顿算子的逆,有助于对角矩阵元素。该算法实现了一系列收敛的近似对完整的CI(配置相互作用)问题的精确解。该算法的尺度为O(m^5),其中m是计算分子电子结构时的单电子轨道数。完全的CI结果可以在O(nm^5)的尺度下得到,其中n是电子数,前因子的数量级为10 ~ 20。利用低阶的哈密顿矩阵-矢量积,在现代电子结构理论中广泛使用的整个近似库,包括各种阶的微扰理论和/或在不同阶的激发下的截断CI,可以被实现用于量子计算,用于化学精度的常规和基准结果。预处理的最低阶矩阵矢量积,基本上是二阶微扰理论,预计将成为一个领先的算法,用于证明量子优越性的从头算模拟,最令人期待的现实世界的应用之一。该算法也适用于混合变分量子本征求解器。

英文摘要:

We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to the diagonal matrix elements only. The algorithms implement a convergent series of approximations towards the exact solution of the full CI (configuration interaction) problem. The algorithm scales with O(m^5 ), with m the number of one-electron orbitals in the case of molecular electronic structure calculations. Full CI results can be obtained with a scaling of O(nm^5 ), with n the number of electrons and a prefactor on the order of 10 to 20. With low orders of Hamiltonian matrix-vector products, a whole repertoire of approximations widely used in modern electronic structure theory, including various orders of perturbation theory and/or truncated CI at different orders of excitations can be implemented for quantum computing for both routine and benchmark results at chemical accuracy. The lowest order matrix-vector product with preconditioning, basically the second-order perturbation theory, is expected to be a leading algorithm for demonstrating quantum supremacy for Ab Initio simulations, one of the most anticipated real world applications. The algorithm is also applicable for the hybrid variational quantum eigensolver.

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