Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation

Abstract

We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials, including many where the local-density approximation fails. QS$GW$ 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 parameters, ambiguities in double-counting, etc.). We present some theoretical discussion concerning the formulation of QS$GW$, 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.

v2:the same as previous version --but better tex file; v3:add appendix and modify introduction,mainly; v4 mainly, theoretical section (IB IC) are renewed

References in corpus (17)

• The GW method
• Quasiparticle Self-Consistent GW Theory
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• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
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• Ab-initio Prediction of Conduction Band Spin Splitting in Zincblende Semiconductors
• All-electron GW calculation based on the LAPW method: application to wurtzite ZnO
• First-Principle Description of Correlation Effects in Layered Materials
• The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
• Adequacy of Approximations in GW Theory
• Fully self-consistent GW calculations for atoms and molecules
• Calculated optical properties of Si, Ge, and GaAs under hydrostatic pressure
• Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
• Electronic Structure of Transition Metals Fe, Ni and Cu in the GW Approximation
• Self-consistent Green function approach for calculations of electronic structure in transition metals

Cited by in corpus (203)

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