First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
The GW Compendium: A Practical Guide to Theoreti- cal Photoemission Spectroscopy.Frontiers in Chem- istry, 7
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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.
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.
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.
ibDET allows dense Brillouin-zone sampling in EOM-CCSD, cutting finite-size errors and yielding 0.27 eV MAE to experimental band gaps on ten semiconductors and insulators.
An analytic continuation method builds Bethe-Salpeter spectra in selected energy ranges from polarizability tensors sampled at a few complex frequencies via matrix-valued continued fractions.
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.
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.
All-electron QSGW implementation in NAO framework for molecules and solids, with benchmarks showing consistency to established reference results.
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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.