GW self-energy calculations for surfaces and interfaces

Quasiparticle Calculations for Point Defects on Semiconductor Surfaces

We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the GaAs(110) surface. The structural properties are calculated with the plane-wave pseudopotential method, and the quasiparticle energies are obtained from Hedin’s G...

Image-charge-induced localization of molecular orbitals at metal-molecule interfaces Self-consistent GW calculations

Electronic structure of Pu and Am metals by self-consistent relativistic GW method

We present the results of calculations for Pu and Am performed using an implementation of a self-consistent fully relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara’s time. We compare our GW results with the calculations using local density and quasiparticle approximations and also with scalar-relativistic 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]...

Counting Curves in Elliptic Surfaces by Symplectic Methods

We explicitly compute family GW invariants of elliptic surfaces for primitive classes. That involves establishing a TRR formula and a symplectic sum formula for elliptic surfaces and then determining the GW invariants using an argument from [IP3]. In particular, as in [BL1], these calculations also confirm the well-known Yau-Zaslow Conjecture [YZ] for primitive classes in K3 surfaces. In [L] we...