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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

97 Scopus citations

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 (US)
Pages (from-to)3281-3295
Number of pages15
JournalJournal of the American Chemical Society
Volume142
Issue number7
DOIs
StatePublished - Feb 19 2020

Funding

L.O.J. and G.C.S. acknowledge support from the Institute for Catalysis in Energy Processes, DOE grant DE-FG02-03ER15457 (catalysis applications). M.A.M., G.C.S., and M.A.R. acknowledge support from the Department of Energy, grant DE-AC02-06CH11357 (functional materials and spectroscopy applications). G.C.S. and M.A.R. acknowledge support from the Department of Energy, grant DE-SC0004752 (theory development). This research was also supported in part through the computational resources and staff contributions provided for the Quest high-performance computing facility at Northwestern University, which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology. L.O.J. and G.C.S. acknowledge support from the Institute for Catalysis in Energy Processes, DOE grant DE-FG02-03ER15457 (catalysis applications). M.A.M., G.C.S., and M.A.R. acknowledge support from the Department of Energy, grant DE-AC02-06CH11357 (functional materials and spectroscopy applications). G.C.S. and M.A.R. acknowledge support from the Department of Energy, grant DE-SC0004752 (theory development). This research was also supported in part through the computational resources and staff contributions provided for the Quest high-performance computing facility at Northwestern University, which is jointly supported by the Office of the Provost, the Office for Research, and Northwestern University Information Technology.

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry

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