Hartree-Fock赝势对第一性原理电子结构的影响
Effect of Hartree-Fock Pseudopotential on the First-principles Electronic Structure
摘要：
密度泛函理论（DFT）在处理元素的定域态时会遇到严重的困难，例如具有占据d态的过渡金属和氧。相比之下，Hartree-Fock（HF）方法可以更好地处理这种局域态。在这里，我们开发HF赝势一起使用的DFT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族半导体的计算表明，含有d电子的系统的带隙明显改善，从而指出了电子理论的新方向。
英文摘要：
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, Hartree-Fock (HF) method can be a better approach for such localized states. Here, we develop HF pseudopotentials to be used alongside with DFT for solids. The computation cost is on par with standard DFT. Calculations for a range of II-VI, III-V and group-IV semiconductors with diverse physical properties show observably improved band gap for systems containing d-electrons, whereby pointing to a new direction in electronic theory.
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