High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers-Reference-Cited by-同舟云学术

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

Published:2022-08-24 Issue:1 Volume:5 Page:26-42
ISSN:2524-4922
Container-title:CCF Transactions on High Performance Computing
language:en
Short-container-title:CCF Trans. HPC

Author:

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

Funder

National Key Research and Development Program of China

Anhui Initiative in Quantum Information Technologies

National Natural Science Foundation of China

Chinese Academy of Sciences Pioneer Hundred Talents Program

CAS Project for Young Scientists in Basic Research

Publisher

Springer Science and Business Media LLC

Subject

Information Systems,Hardware and Architecture,Computer Science Applications,Computer Science (miscellaneous)

Link

https://link.springer.com/content/pdf/10.1007/s42514-022-00120-0.pdf

Reference78 articles.

1. Adamo, C., Barone, V.: Toward reliable density functional methods without adjustable parameters: the PBE0 model. J. Chem. Phys. 110(13), 6158–6170 (1999)

2. Apra, E., Bylaska, E.J., De Jong, W.A., Govind, N., Kowalski, K., Straatsma, T.P., Valiev, M., van Dam, H.J., Alexeev, Y., Anchell, J., et al.: Nwchem: Past, present, and future. J. Chem. Phys. 152(18), 184102 (2020)

3. Arita, M., Arapan, S., Bowler, D.R., Miyazaki, T.: Large-scale dft simulations with a linear-scaling dft code conquest on k-computer. J. Adv. Simulat. Sci. Eng. 1(1), 87–97 (2014)

4. Asadchev, A., Gordon, M.S.: Mixed-precision evaluation of two-electron integrals by rys quadrature. Comput. Phys. Commun. 183(8), 1563–1567 (2012)

5. Banerjee, A.S., Lin, L., Hu, W., et al.: Chebyshev polynomial filtered subspace iteration in the discontinuous galerkin method for large-scale electronic structure calculations. J. Chem. Phys. 145, 154101 (2016)

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