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.
Systematically convergent basis sets for transition metals
2 Pith papers cite this work. Polarity classification is still indexing.
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Electronic excitations in SrCu2(BO3)2 include d-d transitions at 1.8-2.4 eV and charge-transfer onsets at 1.2-1.6 eV, matching quantum chemistry and DFT+U calculations.
citing papers explorer
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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.
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Electronic excitations in the Shastry-Sutherland compound SrCu$_2$(BO$_3$)$_2$
Electronic excitations in SrCu2(BO3)2 include d-d transitions at 1.8-2.4 eV and charge-transfer onsets at 1.2-1.6 eV, matching quantum chemistry and DFT+U calculations.