Dielectric anisotropy in the GW space-time method

Abstract

Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still employed in practice to make the computations feasible. An important aspect for periodic systems is the proper treatment of the singularity of the screened Coulomb interaction in reciprocal space, which results from the slow 1/r decay in real space. This must be done without introducing artificial interactions between the quasiparticles and their periodic images in repeated cells, which occur when integrals of the screened Coulomb interaction are discretised in reciprocal space. An adequate treatment of both aspects is crucial for a numerically stable computation of the self-energy. In this article we build on existing schemes for isotropic screening and present an extension for anisotropic systems. We also show how the contributions to the dielectric function arising from the non-local part of the pseudopotentials can be computed efficiently. These improvements are crucial for obtaining a fast convergence with respect to the number of points used for the Brillouin zone integration and prove to be essential to make GW calculations for strongly anisotropic systems, such as slabs or multilayers, efficient.

25 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

References in corpus (13)

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
• Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
• Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods
• The GW space-time method for the self-energy of large systems
• Many-Body Approximation Scheme Beyond GW
• Enhancements to the GW space-time method
• First-principles GW-BSE excitations in organic molecules
• Local Self-Energy Approach For Electronic Structure Calculations
• Image resonance in the many-body density of states at a metal surface
• Band structures of rare gas solids within the GW approximation
• Many-body approach to infinite non-periodic systems: application to the surface of semi-infinite jellium

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