@article{529fd491853d4e8281394ba3d98848ae,
title = "Explicit correlation factors",
abstract = "We analyze the performance of 17 different correlation factors in explicitly correlated second-order many-body perturbation calculations for correlation energies. Highly performing correlation factors are found to have near-universal shape and size in the short range of electron-electron distance (012<1.5 a.u.). The long-range behavior (r12>1.5 a.u.) is insignificant insofar as the factor becomes near constant, leaving an orbital expansion to describe decoupled electrons. An analysis based on a low-rank Taylor expansion of the correlation factor seems limited, except that a negative second derivative with the value of around −1.3 a.u. correlates with high performance.",
keywords = "Basis set, Correlation energy, Correlation hole, Cusp condition",
author = "Johnson, {Cole M.} and So Hirata and Seiichiro Ten-no",
note = "Funding Information: We thank Dr. Edward F. Valeev for illuminating discussions. C.M.J. and S.H. have been supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award number DE-FG02-11ER16211. S.H. has been supported by CREST, Japan Science and Technology Agency. S.T. has been supported by MEXT's FLAGSHIP2020 as priority issue 5 (development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use). It is also part of the Blue Waters sustained-petascale computing project, which is supported by the U.S. National Science Foundation (awards OCI-0725070 and ACI-1238993) and the state of Illinois. Blue Waters is a joint effort of the University of Illinois at Urbana-Champaign and its National Center for Supercomputing Applications. Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",
year = "2017",
month = sep,
day = "1",
doi = "10.1016/j.cplett.2017.02.072",
language = "English (US)",
volume = "683",
pages = "247--252",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
}