fcdmft.gw.pbc.krgw_gf module

PBC spin-restricted G0W0 Greens function with k-point sampling This implementation has N^4 scaling, and is faster than GW-CD (N^4) and analytic GW (N^6) methods. GW-AC is recommended for valence states only, and is inaccurate for core states.

Method:

T. Zhu and G.K.-L. Chan, J. Chem. Theory. Comput. 17, 727-741 (2021) Compute Sigma on imaginary frequency with density fitting, then analytically continued to real frequency. Gaussian density fitting must be used (FFTDF and MDF are not supported).

Note: MPI only works for GW code (DFT should run in serial)