most citedPWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer

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cs.DC2024★ 1 cited

PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer

Qingcai Jiang, Zhenwei Cao, Junshi Chen +4

First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in a…