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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DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.
Derives an exact downfolded effective model by integrating out the rest space, states conditions for perturbative truncation, and formally recovers cRPA with corrections.
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.
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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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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.