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翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク Hybrid functional ： ウィキペディア英語版 Hybrid functional Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with exchange and correlation from other sources (''ab initio'' or empirical). The exact exchange energy functional is expressed in terms of the Kohn–Sham orbitals rather than the density, so is termed an ''implicit'' density functional. One of the most commonly used versions is B3LYP, which stands for Becke, 3-parameter, Lee-Yang-Parr. ==Origin== The hybrid approach to constructing density functional approximations was introduced by Axel Becke in 1993. Hybridization with Hartree–Fock (exact) exchange provides a simple scheme for improving many molecular properties, such as atomization energies, bond lengths and vibration frequencies, which tend to be poorly described with simple "ab initio" functionals. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Hybrid functional」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.