在大规模并行架构上求解Bethe-Salpeter方程
Solving the Bethe-Salpeter equation on massively parallel architectures
摘要：
在过去的十年里，大规模并行计算集群迅速发展，从领先的超级计算设施到普通的大学计算中心。私营部门的许多公司也经历了类似的演变。在这种情况下，软件和中间件库的无缝集成是确保科学代码的可移植性并保证它们延长生命周期的关键因素。在这项工作中，我们描述了集成的ChASE库，一个现代的并行本征解算器，到现有的遗留代码的第一性原理计算材料的光学性质通过解决的Bethe-Salpeter方程的光学偏振功能。我们的数值测试表明，作为集成ChASE和并行化的读取例程的结果，代码经历了显着的加速，并大大提高了多核和众核架构上的扩展行为。我们证明，这样一个现代化的BSE代码，充分利用并行计算架构和文件系统，使域科学家能够准确地研究复杂的材料系统，以前无法访问。
英文摘要：
The last ten years have witnessed fast spreading of massively parallel computing clusters, from leading supercomputing facilities down to the average university computing center. Many companies in the private sector have undergone a similar evolution. In this scenario, the seamless integration of software and middleware libraries is a key ingredient to ensure portability of scientific codes and guarantees them an extended lifetime. In this work, we describe the integration of the ChASE library, a modern parallel eigensolver, into an existing legacy code for the first-principles computation of optical properties of materials via solution of the Bethe-Salpeter equation for the optical polarization function. Our numerical tests show that, as a result of integrating ChASE and parallelizing the reading routine, the code experiences a remarkable speedup and greatly improved scaling behavior on both multi- and many-core architectures. We demonstrate that such a modernized BSE code will, by fully exploiting parallel computing architectures and file systems, enable domain scientists to accurately study complex material systems that were not accessible before.
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