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physics.comp-ph2025
Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals
Yu Cao, Min-Ye Zhang, Peize Lin +2
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the lo…
physics.comp-ph2012★ 85 cited
Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion
Lin Lin, Mohan Chen, Chao Yang +1
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations…