斯莱特势和贝克-鲁塞尔势在固体中相差多少？
How close are the Slater and Becke-Roussel potentials in solids?
作者信息
Tran Fabien, Blaha Peter, Schwarz Karlheinz
机构信息
Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
出版信息
J Chem Theory Comput. 2015 Oct 13;11(10):4717-26. doi: 10.1021/acs.jctc.5b00675.
The Becke–Roussel (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–Sham potential, such as the one proposed by Becke and Johnson [J. Chem. Phys. 2006, 124, 221101].
贝克-鲁塞尔（BR）势[《物理评论A》1989年，第39卷，3761页]被提出作为斯莱特势的一种近似，斯莱特势是由精确交换空穴产生的库仑势。在本工作中，对固体中的斯莱特势和BR势进行了详细比较。结果表明，这两种势通常会给出非常相似的电子结构结果；然而，在少数情况下，例如硅、锗或像氧化镍这样的强关联体系中，基本带隙或磁性可能会有显著差异。当在精确交换科恩-沙姆势的近似中，如贝克和约翰逊[《化学物理杂志》2006年，第124卷，221101页]提出的近似中，用计算成本低的半局域BR势取代计算成本高的斯莱特势时，这种差异不应被忽视。
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