论文标题
新的Sunway超级计算机上量子计算化学的大规模模拟
Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer
论文作者
论文摘要
量子计算化学（QCC）是使用量子计算机来解决计算量子化学中的问题。我们开发了一个高性能量子本素（VQE）模拟器，用于在新的Sunway超级计算机上模拟量子计算化学问题。主要创新包括：（1）基于矩阵乘积状态（MPS）的VQE模拟器，以减少所需的内存量并提高模拟效率； （2）密度矩阵嵌入理论与基于MPS的VQE模拟器的组合，以进一步扩展模拟范围； （3）一个三级平行化计划，可扩展多达2000万个核心； （4）将朱莉娅脚本语言用作主要编程语言，这既可以使编程变得更加容易，又可以使尖端的性能作为本机C或fortran； （5）基于VQE模拟器的真实化学系统的研究，实现了几乎线性强和弱的缩放。我们的模拟证明了VQE对于大量子化学系统的功能，因此为大规模的VQE实验铺平了近期量子计算机的道路。
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry problems on a new Sunway supercomputer. The major innovations include: (1) a Matrix Product State (MPS) based VQE simulator to reduce the amount of memory needed and increase the simulation efficiency; (2) a combination of the Density Matrix Embedding Theory with the MPS-based VQE simulator to further extend the simulation range; (3) A three-level parallelization scheme to scale up to 20 million cores; (4) Usage of the Julia script language as the main programming language, which both makes the programming easier and enables cutting edge performance as native C or Fortran; (5) Study of real chemistry systems based on the VQE simulator, achieving nearly linearly strong and weak scaling. Our simulation demonstrates the power of VQE for large quantum chemistry systems, thus paves the way for large-scale VQE experiments on near-term quantum computers.
