Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied d states and oxygen. In contrast, including a fraction of the Hartree–Fock exchange can be a better approach for such localized states. Here, we develop Hartree–Fock pseudopotentials to be used alongside DFT for solids. The computational cost is on a par with standard DFT. Calculations for a range of II–VI, III–V and group-IV semiconductors with diverse physical properties show an observably improved band gap for systems containing d-electrons, pointing to a new direction in electronic theory.

中文翻译：

---

Hartree-Fock伪势对局部密度泛函理论计算的影响†

密度泛函理论（DFT）可能会遇到元素（例如具有d态占据的过渡金属和氧）中的局部态的严重困难。相比之下，对于这种局部状态，包括Hartree-Fock交换的一部分可能是更好的方法。在这里，我们开发了Hartree-Fock伪势，与DFT一起用于固体。计算成本与标准DFT相当。对一系列具有不同物理性质的II-VI，III-V和IV组半导体的计算表明，对于包含d电子的系统，带隙具有明显的改善，这为电子理论指明了新的方向。