Cubic scaling GW: towards fast quasiparticle calculations

  • Peitao Liu (Speaker)

Activity: Talks and presentationsTalk or oral contributionScience to Science

Description

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling GW 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 real space and imaginary time. 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 present method.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2017.MAR.F7.1
Period14 Mar 2017
Event titleAPS March Meeting 2017
Event typeConference
LocationNew Orleans, United StatesShow on map
Degree of RecognitionInternational