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…