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Locally range‐separated hybrids as linear combinations of range‐separated local hybrids
Author(s) -
Henderson Thomas M.,
Janesko Benjamin G.,
Scuseria Gustavo E.,
Savin Andreas
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22049
Subject(s) - range (aeronautics) , hybrid functional , hybrid , limiting , position (finance) , hybrid system , function (biology) , separation (statistics) , statistical physics , mathematics , computer science , density functional theory , physics , materials science , quantum mechanics , statistics , botany , engineering , economics , composite material , biology , mechanical engineering , finance , machine learning , evolutionary biology
Range‐separated hybrid density functionals, which incorporate different fractions of exact exchange at different interelectronic separations, offer substantial advantages over conventional global hybrid functionals. However, they generally use a fixed, system‐independent range‐separation parameter, which numerical experience and formal arguments both show to be a limiting approximation. Locally range‐separated hybrids, which instead use a position‐dependent range‐separation function, should overcome this limitation, but their implementation is nontrivial. Here, we present a method which in practice converts a locally range‐separated hybrid into a linear combination of range‐separated local hybrids. Thus, unlike our previous implementation of this locally range‐separated hybrid idea, we do not need to approximate the exchange hole, and we can take advantage of existing self‐consistent local hybrid implementations to carry out self‐consistent calculations using locally range‐separated hybrid functionals. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009