Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences

Leighton O. Jones, Martín A. Mosquera, George C. Schatz, Mark A. Ratner

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Quantum mechanical embedding methods hold the promise to transform not just the way calculations are performed, but to significantly reduce computational costs and improve scaling for macro-molecular systems containing hundreds if not thousands of atoms. The field of embedding has grown increasingly broad with many approaches of different intersecting flavors. In this perspective, we lay out the methods into two streams: QM:MM and QM:QM, showcasing the advantages and disadvantages of both. We provide a review of the literature, the underpinning theories including our contributions, and we highlight current applications with select examples spanning both materials and life sciences. We conclude with prospects and future outlook on embedding, and our view on the use of universal test case scenarios for cross-comparisons of the many available (and future) embedding theories.

Original languageEnglish
Pages (from-to)3281-3295
Number of pages15
JournalJournal of the American Chemical Society
Volume142
Issue number7
DOIs
Publication statusPublished - Feb 19 2020

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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