Die u:cris Detailansicht:

Predictive GW calculations using plane waves and pseudopotentials

Autor(en)

Jiri Klimes, Merzuk Kaltak, Georg Kresse

Abstrakt

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(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

Anzahl der Seiten

ISSN

1098-0121

DOI

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

Publikationsdatum

08-2014

Peer-reviewed

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

Link zum Portal