How Close Are the Slater and Becke鈥揜oussel Potentials in Solids?

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• 作者：Fabien Tran ; Peter Blaha ; Karlheinz Schwarz
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：October 13, 2015
• 年：2015
• 卷：11
• 期：10
• 页码：4717-4726
• 全文大小：450K
• ISSN：1549-9626

文摘

The Becke鈥揜oussel (BR) potential [Phys. Rev. A 1989, 39, 3761] was proposed as an approximation to the Slater potential, which is the Coulomb potential generated by the exact exchange hole. In the present work, a detailed comparison between the Slater and BR potentials in solids is presented. It is shown that the two potentials usually lead to very similar results for the electronic structure; however, in a few cases, e.g., Si, Ge, or strongly correlated systems like NiO, the fundamental band gap or magnetic properties can differ markedly. Such differences should not be neglected when the computationally expensive Slater potential is replaced by the cheap semilocal BR potential in approximations to the exact-exchange Kohn鈥揝ham potential, such as the one proposed by Becke and Johnson [J. Chem. Phys. 2006, 124, 221101].