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cond-mat.mtrl-sci2023★ 1 cited
Optical properties of defects in solids via quantum embedding with good active space orbitals
Bryan T. G. Lau, Brian Busemeyer, Timothy C. Berkelbach
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at…
cond-mat.mtrl-sci2020
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science
Bryan T. G. Lau, Gerald Knizia, Timothy C. Berkelbach
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects o…