Regional Embedding Enables High-Level Quantum Chemistry for Surface Science.

  title={Regional Embedding Enables High-Level Quantum Chemistry for Surface Science.},
  author={Bryan T G Lau and Gerald Knizia and Timothy C. Berkelbach},
  journal={The journal of physical chemistry letters},
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 of otherwise periodic systems. However, the breaking of translational symmetry necessitates large supercells that are often prohibitive for correlated wave function methods. As an alternative, this paper introduces the regional embedding approach, which enables correlated wave function treatments of only a target… 

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