精确交换势的近似：KLI与半局部交换势
Approximations to the exact exchange potential: KLI versus semilocal
摘要：
为了寻找一个精确的和计算效率高的近似Kohn-Sham密度泛函理论的精确交换势，我们最近比较了各种半局域交换势和精确交换势[F. Tran等人，B91，165121（2015）]。得出的结论是，贝克-约翰逊（BJ）势是一个很好的起点，但需要使用的经验参数，以获得良好的协议与确切的交换势。在目前的工作中，我们通过考虑Krieger-Li-Iafrate（KLI）近似，这是一个超越半局部近似扩展的比较。结果表明，总体上KLI和BJ为基础的潜力是最可靠的近似的确切的交换势，然而，相当大的差异，特别是对于反铁磁过渡金属氧化物，可以得到。
英文摘要：
In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al., Phys. Rev. B 91, 165121 (2015)]. It was concluded that the Becke-Johnson (BJ) potential is a very good starting point, but requires the use of empirical parameters to obtain good agreement with the exact exchange potential. In the present work, we extend the comparison by considering the Krieger-Li-Iafrate (KLI) approximation, which is a beyond-semilocal approximation. It is shown that overall the KLI and BJ-based potentials are the most reliable approximations to the exact exchange potential, however, sizeable differences, especially for the antiferromagnetic transition-metal oxides, can be obtained.
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