Regional Embedding Enables High-Level Quantum Chemistry for Surface Science

Bryan T.G. Lau, Gerald Knizia, Timothy C. Berkelbach

Research output: Contribution to journalArticlepeer-review

Abstract

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 fragment of interest through small, fragment-localized orbital spaces constructed using a simple overlap criterion. Applications to the adsorption of water on lithium hydride, hexagonal boron nitride, and graphene substrates show that regional embedding combined with focal-point corrections can provide converged CCSD(T) (coupled-cluster) adsorption energies with very small fragment sizes.

Original languageEnglish (US)
Pages (from-to)1104-1109
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume12
Issue number3
DOIs
StatePublished - Jan 28 2021

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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