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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Effective tuning of range-separated hybrid functionals supplies accurate starting orbitals for one-shot G0W0 and BSE calculations that match reference ionization potentials and neutral excitation energies across molecules and clusters.
G0W0@HF with RPA polarizabilities from BSE and a virtual-state convergence strategy is implemented in Gaussian orbitals plus density fitting for periodic solids and applied to C, Si, MgO, and TiO2.
citing papers explorer
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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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Accurate starting points for one-shot $G_0W_0$ and Bethe-Salpeter Equation calculations via effective tuning of range-separated hybrid functionals
Effective tuning of range-separated hybrid functionals supplies accurate starting orbitals for one-shot G0W0 and BSE calculations that match reference ionization potentials and neutral excitation energies across molecules and clusters.
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$G_0W_0$@HF and BSE methods in periodic systems from Hartree-Fock theory: gaussian orbital and density fitting approach
G0W0@HF with RPA polarizabilities from BSE and a virtual-state convergence strategy is implemented in Gaussian orbitals plus density fitting for periodic solids and applied to C, Si, MgO, and TiO2.