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arXiv 2301.10690quant-phphysics.chem-ph
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大规模迭代量子比特耦合团簇计算中反对易Pauli生成元对合线性组合的有效构造

Efficient construction of involutory linear combinations of anti-commuting Pauli generators for large-scale iterative qubit coupled cluster calculations

Ilya G. Ryabinkin, Andrew J. Jena, Scott N. Genin

摘要:

我们提出了一个有效的方法,从一个交换的一组运营商,完全由泡利$\hat x_i$运营商(纯粹的X发电机)和相关的数值措施,如绝对能量梯度排序的泡利发电机(泡利群的元素)的完全反交换集的建设。我们的方法使用高斯-约旦消除应用到一个二进制矩阵,编码的X生成器的集合,使其减少行梯队的形式,其次是通过修改后的约旦-维格纳变换和返回到原始基础的反交换系统的建设在标准的基础。算法的复杂度与X集的大小成线性关系,与量子位数成二次关系。得到的反对易集用于构建量子比特耦合簇Ancillary与反对易Paulis的对合线性组合(QCC-ILCAP),其在[J. Chem. Theory Comput. 2021,17,1,66-78]。我们应用QCC-ILCAP模拟的迭代量子位耦合团簇方法计算了水分子对称伸缩(36个量子位)和N $_2$解离(56个量子位)的基态势能曲线。

英文摘要:

We present an efficient method for construction of a fully anti-commutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are composed exclusively from Pauli $\hat x_i$ operators (purely X generators) and sorted by an associated numerical measure, such as absolute energy gradients. Our approach uses the Gauss-Jordan elimination applied to a binary matrix that encodes the set of X generators to bring it to the reduced row echelon form, followed by the construction of an anti-commutative system in a standard basis by means of a modified Jordan-Wigner transformation and returning to the original basis. The algorithm complexity is linear in the size of the X set and quadratic in the number of qubits. The resulting anti-commutative sets are used to construct the qubit coupled cluster Ansatz with involutory linear combinations of anti-commuting Paulis (QCC-ILCAP) proposed in [J. Chem. Theory Comput. 2021, 17, 1, 66-78]. We applied the iterative qubit coupled cluster method with the QCC-ILCAP Ansatz to calculations of ground-state potential energy curves for symmetric stretching of the water molecule (36 qubits) and dissociation of N$_2$ (56 qubits).

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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