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cond-mat.mtrl-sci2023
Accelerating GW calculations of point defects with the defect-patched screening approximation
Du Li, Zhen-Fei Liu, Li Yang
The GW approximation has been widely accepted as an ab initio tool for calculating defect levels with many-electron effect included. However, the GW simulation cost increases drama…
cond-mat.mtrl-sci2023★ 14 cited
Density functional descriptions of interfacial electronic structure
Zhen-Fei Liu
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding proble…