论文标题
Q $^2 $化学：用于量子化学的量子计算平台
Q$^2$Chemistry: A quantum computation platform for quantum chemistry
论文作者
论文摘要
量子计算机为量子化学提供了新的机会。在本文中，我们提供了一种用途广泛，可扩展和高效的软件包，称为Q $^2 $化学，用于开发量子算法和量子启发的量子化学领域的经典算法。在Q $^2 $化学中，可以方便地映射到Qubit空间中的波功能和哈密顿量，然后根据已在软件包中已实现的特定量子算法或用户新开发的特定量子算法生成量子电路。可以将生成的电路派往物理量子计算机（如果有）或通过模拟经典超级计算机上的量子电路实现的内部虚拟量子计算机。正如我们的基准模拟（最多72 Qubit）所证明的那样，Q $^2 $化学在模拟中等量子电路方面取得了出色的性能。 Q $^2 $化学在模拟分子和周期系统中的应用。
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry. In Q$^2$Chemistry, wave function and Hamiltonian can be conveniently mapped into the qubit space, then quantum circuits can be generated according to a specific quantum algorithm already implemented in the package or newly developed by the users. The generated circuits can be dispatched to either a physical quantum computer, if available, or to the internal virtual quantum computer realized by simulating quantum circuit on classical supercomputers. As demonstrated by our benchmark simulations with up to 72 qubit, Q$^2$Chemistry achieves excellent performance in simulating medium scale quantum circuits. Application of Q$^2$Chemistry to simulate molecules and periodic systems are given with performance analysis.
