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arXiv · 1802.07052

Effect of Hartree-Fock Pseudopotential on the First-principles Electronic Structure

Hengxin Tan·Yuanchang Li·S. B. Zhang·Wenhui Duan
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Abstract

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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Hengxin Tan, Yuanchang Li, S. B. Zhang, Wenhui Duan. 2018-02-20. Effect of Hartree-Fock Pseudopotential on the First-principles Electronic Structure. https://doi.org/10.1039/c8cp00990b

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