论文标题
用于振动结构计算的硬件有效量子算法
Hardware Efficient Quantum Algorithms for Vibrational Structure Calculations
论文作者
论文摘要
我们引入了一个适用于近期量子装置的玻体系统的地面和激发状态能量的框架，并将其应用于分子振动的Anharmonic Hamiltonians。我们的方法支持通用的参考模态基础和哈密顿表示，包括通常用于经典振动结构计算的代表。我们测试了振动波函数的不同参数化，该参数可以基于启发式电路或基于玻色子统一耦合群集ANSATZ，可以在量子硬件中编码。特别是，我们定义了一种新颖的紧凑型启发式电路，并证明它在电路深度，优化成本和准确性方面提供了最佳折衷。我们评估了量子硬件上振动能的计算，并将其与最多七个原子分子的最新经典振动结构算法进行比较。
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference modal bases and Hamiltonian representations, including the ones that are routinely used in classical vibrational structure calculations. We test different parametrizations of the vibrational wave function, which can be encoded in quantum hardware, based either on heuristic circuits or on the bosonic Unitary Coupled Cluster Ansatz. In particular, we define a novel compact heuristic circuit and demonstrate that it provides the best compromise in terms of circuit depth, optimization costs, and accuracy. We evaluate the requirements, number of qubits and circuit depth, for the calculation of vibrational energies on quantum hardware and compare them with state-of-the-art classical vibrational structure algorithms for molecules with up to seven atoms.
