Krieger-Li-Iafrate近似下小分子的密度泛函研究
Density-functional Study of Small Molecules within the Krieger-Li-Iafrate Approximation
摘要：
我们报告的密度泛函研究的几个小分子（$H_{2}, N_{2}, CO, H_{2}O$，和$CH_{4}$）内的Krieger-Li-Iafrate（KLI）近似精确的Kohn-Sham局部交换势，使用三维实空间有限差分赝势方法。结果发现，交换只KLI导致显着改善的本征值谱内得到的标准局域密度近似（LDA），广义梯度近似（GGA），和Hartree-Fock（HF）方法相比。对于结构性质，仅交换KLI结果接近相应的HF值。我们发现，除了LDA或GGA相关能泛函的KLI确切的交换能功能不会导致系统的改进。
英文摘要：
We report density-functional studies of several small molecules ($H_{2}, N_{2}, CO, H_{2}O$, and $CH_{4}$) within the Krieger-Li-Iafrate (KLI) approximation to the exact Kohn-Sham local exchange potential, using a three-dimensional real-space finite-difference pseudopotential method. It is found that exchange-only KLI leads to markedly improved eigenvalue spectra compared to those obtained within the standard local-density approximation (LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF) method. For structural properties, exchange-only KLI results are close to the corresponding HF values. We find that the addition of LDA or GGA correlation energy functionals to the KLI exact exchange energy functional does not lead to systematic improvements.
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