Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Fully self-consistent GW calculations for atoms and molecules

– We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy differences although the selfconsistent total energies differ significantly from the exact values. Total energies obtained from the Luttinger-Ward functional ELW[G]...

siparticle Self . Consistent GW Approximation

We present a new ab initio method for electronic structure calculations of materials at finite temperature (FT) based on the all-electron quasiparticle self-consistent GW (QPscGW) approximation and Keldysh time-loop Green's function approach. We apply the method to Si, Ge, GaAs, InSb, and diamond and show that the band gaps of these materials universally decrease with temperature in contrast wi...

Quasiparticle lifetimes in magnesium clusters modeled by self-consistent GW calculations

Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections.

Self-consistent GW calculations, maintaining only the quasiparticle part of the Green's function G, are reported for a wide class of materials, including small gap semiconductors and large gap insulators. We show that the inclusion of the attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in the framework of self-c...

LCAO method for finite-temperature systems and self-consistent perturbation scheme beyond the GW approximation

The linear combination of atomic orbitals (LCAO) method, which was originally developed for calculating the electronic structure of systems at zero temperature, is extended to treat finitetemperature systems. The new method yields an approximate free energy that is an upper bound to the true free energy of a real system. The approximate free energy is given in the space spanned by an LCAO basis...