摘要
Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.Quasiparticle GW calculations for two-dimensional(2D)materials are especially difficult.The unusual analytical behaviors of the dielectric screening and the electron self-energy of 2D materials make the conventional Brillouin zone(BZ)integration approach rather inefficient and require an extremely dense k-grid to properly converge the calculated quasiparticle energies.In this work,we present a combined nonuniform subsampling and analytical integration method that can drastically improve the efficiency of the BZ integration in 2D GW calculations.
基金
This work is supported by the NSF under Grant Nos DMR-1506669 and DMREF-1626967
P.Z.acknowledges the Southern University of Science and Technology(SUSTech)for hosting his extended visit during spring 2019 when he was on sabbatical
Work at SUSTech and SHU is supported by the National Natural Science Foundation of China(Nos 51632005,51572167,and 11929401)
W.Z.also acknowledges the support from the Guangdong Innovation Research Team Project(No.2017ZT07C062)
Guangdong Provincial Key-Lab program(No.2019B030301001)
Shenzhen Municipal Key-Lab program(ZDSYS20190902092905285),and the Shenzhen Pengcheng-Scholarship Program.
