期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 142, 期 7, 页码 3281-3295出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.9b10780
关键词
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资金
- Institute for Catalysis in Energy Processes, DOE [DE-FG02-03ER15457]
- Department of Energy [DE-AC02-06CH11357, DE-SC0004752]
- Office of the Provost
- Office for Research
- Northwestern University Information Technology
- U.S. Department of Energy (DOE) [DE-SC0004752] Funding Source: U.S. Department of Energy (DOE)
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.
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