10.21.14. pbc.gw — GW with PBC Program reference G0W0

This module implements the G0W0 approximation on top of pyscf.tdscf.rhf_slow TDHF implementation. Unlike gw.py, all integrals are stored in memory. Several variants of GW are available:

  • pyscf.gw_slow: the molecular implementation;

  • pyscf.pbc.gw.gw_slow: single-kpoint PBC (periodic boundary condition) implementation;

  • pyscf.pbc.gw.kgw_slow_supercell: a supercell approach to PBC implementation with multiple k-points. Runs the molecular code for a model with several k-points for the cost of discarding momentum conservation and using dense instead of sparse matrixes;

  • (this module) pyscf.pbc.gw.kgw_slow: a PBC implementation with multiple k-points;