Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure.
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure.
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DOI：
10.1039/d3sc02516k
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发表时间：
2023-10-18
期刊：
影响因子：
8.4
通讯作者：
Shee, James
中科院分区：
文献类型：
--
作者：
Motta, Mario;Sung, Kevin J.;Whaley, K. Birgitta;Head-Gordon, Martin;Shee, James
量子化学的一个突出目标是高精度地求解基态能量的分子电子结构问题。虽然经典量子化学是一个相对成熟的领域，但对强相关态的准确和可扩展的预测发现，例如，在键断裂和多核过渡金属化合物中仍然是一个悬而未决的问题。在变分量子本征解算器的背景下，我们提出了一个新的家庭的ansatzes提供了一个物理上更合适的描述强相关的电子比一个单一的耦合集群与单，双激发（qUCCSD），大大降低了量子资源的要求。具体来说，我们提出了一套本地近似的幺正簇Jastrow波函数的动机哈伯德物理。与qUCCSD的情况一样，在经典计算机上精确计算能量与系统大小成阶乘关系，但在量子设备上是多项式关系。局部么正簇Jastrow anomaly消除了对SWAP门的需要，可以被定制为任意量子比特拓扑（例如，正方形、六边形和重六边形），并且非常适合利用最近在具有可调谐耦合器的超导设备上实现的连续量子门集合。所提出的ansatzes家族表明，硬件效率和物理透明性并不相互排斥;事实上，关于电子相关的化学和物理直觉可以为硬件友好的量子电路指明一条有用的道路。量子化学的一个突出目标是高精度地求解基态能量的分子电子结构问题。
A prominent goal in quantum chemistry is to solve the molecular electronic structure problem for ground state energy with high accuracy. While classical quantum chemistry is a relatively mature field, the accurate and scalable prediction of strongly correlated states found, e.g., in bond breaking and polynuclear transition metal compounds remains an open problem. Within the context of a variational quantum eigensolver, we propose a new family of ansatzes which provides a more physically appropriate description of strongly correlated electrons than a unitary coupled cluster with single and double excitations (qUCCSD), with vastly reduced quantum resource requirements. Specifically, we present a set of local approximations to the unitary cluster Jastrow wavefunction motivated by Hubbard physics. As in the case of qUCCSD, exactly computing the energy scales factorially with system size on classical computers but polynomially on quantum devices. The local unitary cluster Jastrow ansatz removes the need for SWAP gates, can be tailored to arbitrary qubit topologies (e.g., square, hex, and heavy-hex), and is well-suited to take advantage of continuous sets of quantum gates recently realized on superconducting devices with tunable couplers. The proposed family of ansatzes demonstrates that hardware efficiency and physical transparency are not mutually exclusive; indeed, chemical and physical intuition regarding electron correlation can illuminate a useful path towards hardware-friendly quantum circuits. A prominent goal in quantum chemistry is to solve the molecular electronic structure problem for ground state energy with high accuracy.
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影响因子：
1.6
作者：
CAFFAREL, M;CLAVERIE, P
通讯作者：
CLAVERIE, P
影响因子：
56.9
作者：
Aspuru-Guzik, A;Dutoi, AD;Head-Gordon, M
通讯作者：
Head-Gordon, M
影响因子：
3.7
作者：
CEPERLEY, D
通讯作者：
CEPERLEY, D
DOI：
10.1063/5.0055522
发表时间：
2021-08-28
期刊：
The Journal of chemical physics
影响因子：
--
作者：
通讯作者：
--
影响因子：
4.4
作者：
Hino, O;Kinoshita, T;Bartlett, RJ
通讯作者：
Bartlett, RJ