论文标题
双重指数耦合群集理论:统一适应性,在变异量子本质量框架中的实现和飞行员应用程序
Dual Exponential Coupled Cluster Theory: Unitary Adaptation, Implementation in the Variational Quantum Eigensolver Framework and Pilot Applications
论文作者
论文摘要
在本文中,我们开发了一个双重指数耦合群集理论的统一变体,该变体能够模仿任意高级的连接激发的效果,仅使用rank-One和rank-Two two a ansatz的参数化。尽管其在古典计算机中的实施需要建造有效的哈密顿量,该官员涉及无限数量的多个多体等级的术语,但在混合量子量子量子量子量子框架中很容易实施,并以合理的较浅的量子电路实现。该方法依赖于统一的非平地作用,其中包含一组秩-2个散射算子,这些散射运算符,对通过群集运营商生成的纠缠状态。我们进一步引入了ANSATZ的许多变体,其明确近似散射算子,具有不同程度的表达性。通过对强相关分子的许多应用,我们已经表明,在整个分子势能表面上,我们的所有方案都可以均匀地执行,而没有明显的额外实施成本和量子复杂性,而在单一耦合群集方法中,单一和双重激发。
In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily high rank, using only rank-one and rank-two parametrization of the wavefunction ansatz. While its implementation in a classical computer necessitates the construction of an effective Hamiltonian which involves infinite number of terms with arbitrarily high many-body rank, the same can easily be implemented in the hybrid quantum-classical variational quantum eigensolver framework with a reasonably shallow quantum circuit. The method relies upon the nontrivial action of a unitary, containing a set of rank-two scattering operators, on entangled states generated via cluster operators. We have further introduced a number of variants of the ansatz with different degrees of expressibility by judiciously approximating the scattering operators. With a number of applications on strongly correlated molecules, we have shown that all our schemes can perform uniformly well throughout the molecular potential energy surface without significant additional implementation cost and quantum complexity over the unitary coupled cluster approach with single and double excitations.