On the parameterization of the local correlation functional. What is Becke-3-LYP?
作者： Roland H. Hertwig , Wolfram Koch
DOI: 10.1016/S0009-2614(97)00207-8
关键词:
摘要: … The local density approximation (LDA) is usually inferior to gradient corrected functionals, such as Becke-Perdew (BP) [8,9] or Becke-LeeYang-Parr (BLYP) [10] and even more accurate …
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