Quasiparticle self-consistentGWmethod: A basis for the independent-particle approximation

Takao Kotani, Mark van Schilfgaarde, Sergey V. Faleev
2007 Physical Review B  
We have developed a new type of self-consistent scheme within the GW approximation, which we call quasiparticle self-consistent GW (QSGW). We have shown that QSGW rather well describes energy bands for a wide-range of materials, including many where the local-density approximation fails. QSGW contains physical effects found in other theories such as LDA+U, SIC and GW in a satisfactory manner without many of their drawbacks (partitioning of itinerant and localized electrons, adjustable
more » ... , ambiguities in double-counting, etc.). We present some theoretical discussion concerning the formulation of QSGW, including a prescriptino for calculating the total energy. We also address several key methodological points needed for implementation. We then show convergence checks and some representative results in a variety of materials.
doi:10.1103/physrevb.76.165106 fatcat:piciuizca5bkdklcw7wijubrwm