Cubic scaling GW

Autor(en)

Peitao Liu, Merzuk Kaltak, Jiri Klimes, Georg Kresse

Abstrakt

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scalingGW implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in the number of k points used to sample the Brillouin zone. This is achieved by calculating the polarizability and self-energy in the real-space and imaginary-time domains. The transformation from the imaginary time to the frequency domain is done by an efficient discrete Fourier transformation with only a few nonuniform grid points. Fast Fourier transformations are used to go from real space to reciprocal space and vice versa. The analytic continuation from the imaginary to the real frequency axis is performed by exploiting Thiele's reciprocal difference approach. Finally, the method is applied successfully to predict the quasiparticle energies and spectral functions of typical semiconductors (Si, GaAs, SiC, and ZnO), insulators (C, BN, MgO, and LiF), and metals (Cu and SrVO3). The results are compared with conventional GW calculations. Good agreement is achieved, highlighting the strength of the present method.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Chinese Academy of Sciences (CAS), Czech Academy of Sciences, Charles University Prague

Journal

Physical Review B

Band

94

Anzahl der Seiten

13

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.94.165109

Publikationsdatum

10-2016

Peer-reviewed

Ja

ÖFOS 2012

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

Schlagwörter

ASJC Scopus Sachgebiete

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/0439350c-d56b-40b8-ab8c-9c6ada8f16ac