2 papers
cond-mat.mtrl-sci2025
Hamiltonian transformation for accurate and efficient band structure interpolation
Kai Wu, Yingzhou Li, Wentiao Wu +3
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to inter…
cs.DC2025
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…