Abstract
We have developed a type of self-consistent scheme within the approximation, which we call quasiparticle self-consistent (QS). We have shown that QS describes energy bands for a wide range of materials rather well, including many where the local-density approximation fails. QS contains physical effects found in other theories such as , self-interaction correction, and in a satisfactory manner without many of their drawbacks (partitioning of itinerant and localized electrons, adjustable parameters, ambiguities in double counting, etc.). We present some theoretical discussion concerning the formulation of QS, including a prescription 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.
5 More- Received 13 February 2007
DOI:https://doi.org/10.1103/PhysRevB.76.165106
©2007 American Physical Society