Authors
Ryan M Richard, Ka Un Lao, John M Herbert
Publication date
2014/9/16
Source
Accounts of chemical research
Volume
47
Issue
9
Pages
2828-2836
Publisher
American Chemical Society
Description
Conspectus
The past 15 years have witnessed an explosion of activity in the field of fragment-based quantum chemistry, whereby ab initio electronic structure calculations are performed on very large systems by decomposing them into a large number of relatively small subsystem calculations and then reassembling the subsystem data in order to approximate supersystem properties. Most of these methods are based, at some level, on the so-called many-body (or “n-body”) expansion, which ultimately requires calculations on monomers, dimers, ..., n-mers of fragments. To the extent that a low-order n-body expansion can reproduce supersystem properties, such methods replace an intractable supersystem calculation with a large number of easily distributable subsystem calculations. This holds great promise for performing, for example, “gold standard” CCSD(T) calculations on large molecules, clusters, and …
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Scholar articles
RM Richard, KU Lao, JM Herbert - Accounts of chemical research, 2014