An efficient G0W0 framework is implemented in the NAO-PP basis via ABACUS+LibRPA with a novel LRI compression scheme, showing agreement with established codes on band structures and gaps.
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Introduces the σDOS descriptor and AI-accelerated DFT screening to identify B13Se as an ambient-pressure superconductor candidate with predicted Tc >40K from screening 2 million materials.
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$G^0W^0$ implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks
An efficient G0W0 framework is implemented in the NAO-PP basis via ABACUS+LibRPA with a novel LRI compression scheme, showing agreement with established codes on band structures and gaps.
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AI-accelerated metallized $\sigma$-bonding screening for superconductor discovery
Introduces the σDOS descriptor and AI-accelerated DFT screening to identify B13Se as an ambient-pressure superconductor candidate with predicted Tc >40K from screening 2 million materials.