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.
Hedin, New method for calculating the one-particle green’s function with application to the electron-gas problem, Phys
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A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.
CaSnN2 in the Pna21 structure has a direct bandgap of 2.59 eV at Gamma, corresponding to 478 nm blue light emission, with analyzed valence band symmetries, effective masses, and excitonic effects.
citing papers explorer
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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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An ab initio approach to energy alignment and charge-state prediction of adsorbates on ultrathin insulators
A new workflow uses GW-derived ionization potentials and electron affinities, quasiparticle renormalization for polarization, the integer charge transfer model for pinning, and electrostatic potential shifts to predict adsorbate energy alignment on oxide/metal substrates.
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Electronic band structure and exciton properties of $Pna2_1$ CaSnN$_2$
CaSnN2 in the Pna21 structure has a direct bandgap of 2.59 eV at Gamma, corresponding to 478 nm blue light emission, with analyzed valence band symmetries, effective masses, and excitonic effects.