High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers

Qin, Xinming; Chen, Junshi; Luo, Zhaolong; Wan, Lingyun; Li, Jielan; Jiao, Shizhe; Zhang, Zhenlin; Jiang, Qingcai; Hu, Wei; An, Hong; Yang, Jinlong

doi:10.1007/s42514-022-00120-0

Cited by 2 publications

(2 citation statements)

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“…High performance computing (HPC) has become an essential tool to achieve large-scale electronic structure calculations on modern heterogeneous supercomputers. 88 Although the ISDF decomposition is suitable for massively parallel computing, most ISDF-based applications have not included a parallel implementation. To do so, a general ISDF library with high-performance parallelism is expected to be established.…”

Section: Summary and Future Outlookmentioning

confidence: 99%

“…Therefore, it is desirable to develop an efficient realization of ERI derivatives based on ISDF, which will extend ISDF to apply in structural optimizations and molecular dynamics simulations. High performance computing . High performance computing (HPC) has become an essential tool to achieve large-scale electronic structure calculations on modern heterogeneous supercomputers . Although the ISDF decomposition is suitable for massively parallel computing, most ISDF-based applications have not included a parallel implementation.…”

Section: Summary and Future Outlookmentioning

confidence: 99%

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Interpolative Separable Density Fitting for Accelerating Two-Electron Integrals: A Theoretical Perspective

Qin

Yang

2023

J. Chem. Theory Comput.

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Low-rank approximations have long been considered an efficient way to accelerate electronic structure calculations associated with the evaluation of electron repulsion integrals (ERIs). As an accurate and efficient algorithm for compressing the ERI tensor, the interpolative separable density fitting (ISDF) decomposition has recently attracted great attention in this context. In this perspective, we introduce the ISDF decomposition from the theoretical aspects and technique details. The ISDF decomposition can construct a fully separable low-rank approximation (tensor hypercontraction factorization) of ERIs in real space with a cubic cost, offering great flexibility for accelerating high-scaling electronic structure calculations. We review the typical applications of ISDF in hybrid functionals, time-dependent density functional theory, and GW approximation. Finally, we discuss the promising directions for future development of ISDF.

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Section: Summary and Future Outlookmentioning

confidence: 99%

Section: Summary and Future Outlookmentioning

confidence: 99%