论文标题
定量量子量化的能量（VQE-E）和力（VQE-F）计算器的界面与原子模拟环境（ASE）
An Interface for Variational Quantum Eigensolver based Energy (VQE-E) and Force (VQE-F) Calculator to Atomic Simulation Environment (ASE)
论文作者
论文摘要
解决量子化学问题的量子算法的开发为在原子和分子规模上进行计算机模拟提供了有希望的新范式。尽管到目前为止的大多数研究都集中在设计量子算法以计算地面和激发态能量和力量，但使用这些算法作为子例程来运行不同的模拟任务，例如几何学优化，例如几何学优化。为此，我们为原子仿真环境（ASE）创建了一个基于变异量子量子质量的分子能（VQE-E）和分子力（VQE-F）代码的界面。我们通过使用ASE中实现的天然优化器优化水分子的几何形状来证明这种杂种量子式界面的工作。此外，该界面使一个接口可以与相关的经典方法结合使用，结合和使用量子算法，并以最小的编码工作很容易。
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on designing quantum algorithms to compute ground and excited state energies and forces, it is useful to run different simulation tasks, such as geometry optimization, with these algorithms as subroutines. Towards this end, we have created an interface for the Variational Quantum Eigensolver based molecular Energy (VQE-E) and molecular Force (VQE-F) code to the Atomic Simulation Environment (ASE). We demonstrate the working of this hybrid quantum-classical interface by optimizing the geometry of water molecule using a native optimizer implemented in ASE. Furthermore, this interface enables one to compare, combine and use quantum algorithms in conjunction with related classical methods quite easily with minimal coding effort.
