Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Literature Information

Publication Date 2018-06-25
DOI 10.1039/C8CP00990B
Impact Factor 3.676
Authors

Hengxin Tan, Yuanchang Li


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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, 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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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