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Deep Density: Circumventing the Kohn-Sham equations via symmetry preserving neural networks.

, , , , , and . J. Comput. Phys., (2021)

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Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms., , , , , , , , , and 4 other author(s). PPoPP, page 205-218. ACM, (2022)ELSI - An open infrastructure for electronic structure solvers., , , , , , , , , and 9 other author(s). Comput. Phys. Commun., (2020)A Left-Looking Selected Inversion Algorithm and Task Parallelism on Shared Memory Systems., , , , and . HPC Asia, page 54-63. ACM, (2018)Parallel transport time-dependent density functional theory calculations with hybrid functional on summit., , and . SC, page 79:1-79:23. ACM, (2019)Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines., , , , , , and . J. Comput. Phys., (2013)Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation., and . Comput. Phys. Commun., (2019)Large scale plane wave pseudopotential density functional theory calculations on GPU clusters., , , , , and . SC, page 71:1-71:10. ACM, (2011)Deep Density: Circumventing the Kohn-Sham equations via symmetry preserving neural networks., , , , , and . J. Comput. Phys., (2021)Enhance the Strong Scaling of LAMMPS on Fugaku., , , , , , , , and . SC, page 97:1-97:13. ACM, (2023)Editorial for the special issue on large-scale AI in classical HPC environment and AI for science., , , and . CCF Trans. High Perform. Comput., 3 (3): 221-223 (2021)