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.
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit , url =
3 Pith papers cite this work. Polarity classification is still indexing.
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ADC-G3W2 reformulates vertex corrections to the GW self-energy as nonperturbative resummations within the ADC framework to guarantee positive semi-definiteness of the self-energy.
Open-source parallel implementations of RCCSDT, RCCSDT(Q), RCCSDTQ and UCCSDT in PySCF achieve near-ideal scaling to ~3000 cores and extend canonical high-order CC to systems with ~100 electrons in 450 orbitals.
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Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
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.