Cubic scaling GW
- Author(s)
- Peitao Liu, Merzuk Kaltak, Jiri Klimes, Georg Kresse
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- Chinese Academy of Sciences (CAS), Czech Academy of Sciences, Charles University Prague
- Journal
- Physical Review B
- Volume
- 94
- No. of pages
- 13
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.94.165109
- Publication date
- 10-2016
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials, Condensed Matter Physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/cubic-scaling-gw(0439350c-d56b-40b8-ab8c-9c6ada8f16ac).html