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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New non-adiabatic expressions for the partial-FM-occ term yield the most accurate ab initio total energies for carbon polymorphs by incorporating complete EPI physics.
Carbon-nitrogen interstitial pairs and oxygen-containing complexes are identified as the likely atomic structures for the N-line series in silicon, offering isoelectronic alternatives to the T-center for spin qubits.
A group-theory approach labels BSE excitons with irreducible representations and total crystal angular momentum to derive selection rules and conservation laws, demonstrated in three materials.
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.
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.
Ta₂CS₂ MXene hosts valley-orbital and orbital-layer couplings that, together with spin-orbit interaction and electric polarization, yield valley-dependent orbital moments and layer-dependent spin splitting, which appear in orbital and spin Hall 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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Accurate computation of the electron-phonon interaction contribution to the total energy
New non-adiabatic expressions for the partial-FM-occ term yield the most accurate ab initio total energies for carbon polymorphs by incorporating complete EPI physics.
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First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon
Carbon-nitrogen interstitial pairs and oxygen-containing complexes are identified as the likely atomic structures for the N-line series in silicon, offering isoelectronic alternatives to the T-center for spin qubits.
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Symmetries of excitons
A group-theory approach labels BSE excitons with irreducible representations and total crystal angular momentum to derive selection rules and conservation laws, demonstrated in three materials.
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A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.
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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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Interplay of Valley, Orbital, Spin, and Layer Degrees of Freedom in Ta$_2$CS$_2$ MXene
Ta₂CS₂ MXene hosts valley-orbital and orbital-layer couplings that, together with spin-orbit interaction and electric polarization, yield valley-dependent orbital moments and layer-dependent spin splitting, which appear in orbital and spin Hall effects.