Predictive GW calculations using plane waves and pseudopotentials

Author(s)

Jiri Klimes, Merzuk Kaltak, Georg Kresse

Abstract

We derive a finite-basis-set correction for quasiparticle (QP) energies in the GW

approximation and many-body correlation energies in the random phase

approximation. Since the correction requires only knowledge of the

ground-state density distribution, it is straightforward to implement in

any plane-wave code and significantly improves convergence at

negligible computational cost. The expression also indicates that QP

energies might converge to the wrong value using the projector augmented

wave (PAW) method since the overlap densities of occupied orbitals and

high-energy, plane-wave-like orbitals are inaccurately described. The

error is shown to be related to the incompleteness of the partial waves

inside the atomic spheres. It can be avoided by adopting norm-conserving

partial waves. G0W0 and GW0

results based on such norm-conserving PAW potentials are presented for a

large set of semiconductors and insulators. Accurate extrapolation

procedures to the infinite-basis-set limit and infinite-k-point limit are discussed in detail.

Organisation(s)

Computational Materials Physics

Journal

Physical Review B

Volume

No. of pages

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.90.075125

Publication date

08-2014

Peer reviewed

Yes

Austrian Fields of Science 2012

103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics

Keywords

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