Tran Fabien, Blaha Peter
Institute of Materials Chemistry, Vienna University of Technology , Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
J Phys Chem A. 2017 May 4;121(17):3318-3325. doi: 10.1021/acs.jpca.7b02882. Epub 2017 Apr 19.
Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.
最近，密度泛函理论中的交换关联势得到了发展，目的是改善固体中的带隙。其中，半局域势对于大系统尤其有趣，因为它们能带来比混合泛函或GW等方法快得多的计算。我们对用于大量固体测试集带隙计算的半局域交换关联势进行了详尽比较，特别关注了Verma和Truhlar提出的HLE16势。结果表明，最精确的势是修正的Becke-Johnson势，最显著的是，对于强关联系统，它比所有其他半局域势都精确得多。这可归因于它对动能密度的额外依赖。还表明，修正的Becke-Johnson势至少与混合泛函一样精确，并且对于带隙大的固体更可靠。
