Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions.
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials.
Department of Physics, University at Buffalo, 4 State University of New York, Buffalo, New York 14260, USA.
Weiwei
W
Gao
Department of Physics, University at Buffalo, 4 State University of New York, Buffalo, New York 14260, USA.
Weiyi
W
Xia
Beijing Computational Science Research Center, Beijing 100084, China.
Xiang
X
Gao
Department of Physics, University at Buffalo, 4 State University of New York, Buffalo, New York 14260, USA.|Beijing Computational Science Research Center, Beijing 100084, China.|Department of Physics, International Center for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, China.
Peihong
P
Zhang