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All-electron Gaussian-based GW methods for periodic systems

Zhu, Tianyu and Chan, Garnet Kin-Lic (2021) All-electron Gaussian-based GW methods for periodic systems. In: 262nd ACS National Meeting & Exposition, 22-26 August 2021, Atlanta, GA.

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We describe an all-electron GW implementation for periodic systems with k-point sampling using a cryst. Gaussian basis. Due to the compactness of Gaussian bases, no virtual state truncation is required as is seen in many plane-wave formulations. Using our implementation, we study quasiparticle energies and band structures across a range of systems including semiconductors, rare gas solids, and metals. We find that the G₀W₀ band gaps of traditional semiconductors converge rapidly with respect to the basis size, even for the conventionally challenging case of ZnO. Using correlation-consistent bases of polarized triple-zeta quality, we find the mean abs. relative error of the extrapolated G₀W₀@PBE band gaps to be only 5.2% when compared to exptl. values. For core excitation binding energies, we find that G₀W₀ predictions improve significantly over those from DFT, esp. when the G₀W₀ calcns. are started from hybrid functionals with a high percentage of exact exchange.

Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription Website
Zhu, Tianyu0000-0003-2061-3237
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2021 American Chemical Society.
Record Number:CaltechAUTHORS:20211215-180352822
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:112468
Deposited By: Tony Diaz
Deposited On:15 Dec 2021 22:17
Last Modified:15 Dec 2021 22:17

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