QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2024-08-14 DOI:10.1016/j.cpc.2024.109349

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引用次数: 0

Abstract

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

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QRCODE：周期性系统的大规模并行化实时时变密度泛函理论

我们介绍了一种新的软件模块 QRCODE（计算光驱动激发的量子研究），用于在开源 Qbox 软件包中对周期系统进行大规模并行化实时时变密度泛函理论（RT-TDDFT）计算。我们的方法利用了快速傅立叶变换方案的定制实现，大大减少了主要计算内核的节点间消息传递接口（MPI）通信，并显示了高达 16,344 个 CPU 内核的惊人扩展能力。除了提高计算性能，QRCODE 还包含一套用于精确 RT-TDDFT 计算的各种时间传播器。作为 QRCODE 的基准应用，我们计算了六方氮化硼（h-BN）的电流密度和光学吸收光谱，以及臭氧-氧气反应的光驱动反应动力学。我们还以大型材料系统为例，计算了单层和多层氮化硼结构的二次谐波和高次谐波生成。我们在 QRCODE 中优化了 RT-TDDFT 的实现，从而能够大规模计算化学和材料系统的实时电子动力学，提高了计算性能，并在数千个 CPU 内核上实现了令人印象深刻的扩展。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.