Parquet theory is formalized for molecules with a static kernel approximation that treats all scattering channels equally and is tested on ionization potentials of small systems.
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A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
In (PEA)2PbI4 the low-energy excitonic multiplet is intralayer fine structure from crystal symmetry and octahedral distortions, while a ~45 meV higher doublet matches calculated interlayer excitons made visible by distortion-induced mixing.
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Parquet theory for molecular systems: Formalism and static kernel parquet approximation
Parquet theory is formalized for molecules with a static kernel approximation that treats all scattering channels equally and is tested on ionization potentials of small systems.
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Complex Absorbing Potential Green's Function Methods for Resonances
A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
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Intra- and Interlayer Excitonic Fine Structure of the Two-Dimensional Perovskite (PEA)$_2$PbI$_4$
In (PEA)2PbI4 the low-energy excitonic multiplet is intralayer fine structure from crystal symmetry and octahedral distortions, while a ~45 meV higher doublet matches calculated interlayer excitons made visible by distortion-induced mixing.