期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 109, 期 9, 页码 2023-2032出版社
WILEY
DOI: 10.1002/qua.22049
关键词
local hybrids; local range separation; self-consistent
类别
资金
- National Science Foundation [CHE-0807194]
- Welch Foundation [C-0036]
- French National Research Agency [ANR-07-BLAN-0272-03]
- National Library of Medicine [5T15LM07093]
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. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2023-2032, 2009
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