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Jastrow-type Decomposition in Quantum Chemistry for Low-Depth Quantum Circuits.
Journal of Chemical Theory and Computation ( IF 5.5 ) Pub Date : 2020-01-15 , DOI: 10.1021/acs.jctc.9b00963
Yuta Matsuzawa 1 , Yuki Kurashige 1
Affiliation  

We propose an efficient O(N2)-parameter ansatz that consists of a sequence of exponential operators, each of which is a unitary variant of Neuscamman's cluster Jastrow operator. The ansatz can also be derived as a decomposition of T2 amplitudes of the unitary coupled cluster with generalized singles and doubles, which gives a near full-CI energy. The proposed ansatz therefore can reproduce the uCCGSD energy, or rather will reach the exact full-CI energy because of the exponential operator product form. Because the cluster Jastrow operators are expressed by a product of number operators and the derived Pauli operator products, namely, the Jordan-Wigner strings, are all commutative, it does not require the Trotter approximation to implement to a quantum circuit and should be a good candidate for the variational quantum eigensolver algorithm of a near-term quantum computer. The accuracy of the ansatz was examined for dissociation of a nitrogen dimer, and compared with other existing O(N2)-parameter ansatzs. Not only the original ansatzs defined in the second-quantization form but also their Trotter-splitting variants, in which the cluster amplitudes are optimized to minimize the energy obtained with a few, typically single, Trotter steps, were examined by quantum circuit simulators.

中文翻译:

低深度量子电路的量子化学中的Jastrow型分解。

我们提出了一个有效的O(N2)参数ansatz,它由一系列指数运算符组成,每个指数运算符都是Neuscamman群集Jastrow运算符的一元变体。ansatz也可以作为具有广义单打和双打的the耦合簇的T2振幅的分解而得出,从而给出接近全CI的能量。因此,拟议的ansatz可以重现uCCGSD能量,或者由于指数运算符产品形式而将达到确切的全CI能量。由于簇Jastrow运算符由数字运算符的乘积表示,而派生的Pauli运算符乘积(即Jordan-Wigner字符串)都是可交换的,它不需要将Trotter逼近实现到量子电路,并且应该是近期量子计算机的变分量子本征求解器算法的理想选择。检查了氮杂二聚体离解氮二聚体的准确性,并与其他现有的O(N2)参数ansatz进行了比较。量子电路仿真器不仅检查了第二量化形式中定义的原始ansatz,还对其Trotter-splitting变体进行了优化,在该变体中,优化了簇的振幅,以最小化通过几个(通常是单个)Trotter步骤获得的能量。
更新日期:2020-01-15
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