论文标题
使用Kohn-Sham倒置测量密度驱动的错误
Measuring density-driven errors using Kohn-Sham inversion
论文作者
论文摘要
Kohn-Sham倒置，即，在本地基础上很难发现确切的Kohn-Sham潜力的确切kohn-sham潜力。我们研究了几种反转方案的精确性和可靠性，发现以有用的准确性水平的密度驱动误差的估计值。在典型的密度驱动误差的典型情况下，HF-DFT几乎与在CCSD（T）密度上评估的DFT一样准确。实用的HF-DFT中的一个简单近似也使错误要比计算密度驱动的错误小得多。两个范式示例，拉伸NaCl和Ho $ \ cdot $ cl $^ - $激进分子，说明了HF-DFT的精度。
Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven errors at a useful level of accuracy. In typical cases of substantial density-driven errors, HF-DFT is almost as accurate as DFT evaluated on CCSD(T) densities. A simple approximation in practical HF-DFT also makes errors much smaller than the density-driven errors being calculated. Two paradigm examples, stretched NaCl and the HO$\cdot$Cl$^-$ radical, illustrate just how accurate HF-DFT is.
