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Accurate band gaps of extended systems via efficient vertex corrections in GW

Chen, Wei  
•
Pasquarello, Alfredo  
2015
Physical Review B

We propose the use of an approximate bootstrap exchange-correlation kernel to account for vertex corrections in self-consistent GW calculations. We show that the approximate kernel gives accurate band gaps for a variety of extended systems, including simple sp semiconductors, wide band-gap insulators, and transition-metal compounds with either closed or open d shells. The accuracy is comparable with that obtained via the solution of the Bethe-Salpeter equation but only at a fraction of the computational cost.

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PhysRevB.92.041115.pdf

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http://purl.org/coar/version/c_970fb48d4fbd8a85

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openaccess

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copyright

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200.89 KB

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e266eb7ed22eeeaba83ea0f102167648

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