Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals Article Swipe

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Renxi Liu , Daye Zheng , Xinyuan Liang , Xinguo Ren , Mohan Chen , Wenfei Li ·

YOU? · · 2023 · Open Access · · DOI: https://doi.org/10.48550/arxiv.2305.19662

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic energy density $τ$, the meta-generalized-gradient approximation (meta-GGA) family of functionals achieves better accuracy and flexibility while retaining the efficiency of semi-local functionals. The SCAN meta-GGA functional has been proven to yield accurate results for solid and molecular systems. We implement meta-GGA functionals with both numerical atomic orbitals and plane wave basis in the ABACUS package. Apart from the exchange-correlation potential, we also discuss the evaluation of force and stress. To validate our implementation, we perform finite-difference tests and convergence tests with the SCAN meta-GGA functional. We further test water hexamers, weakly interacting molecules of the S22 dataset, as well as 13 semiconductors. The results show satisfactory agreements with previous calculations and available experimental values.

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Hybrid functional Density functional theory Atomic orbital Convergence (economics) Orbital-free density functional theory Physics Statistical physics Materials science Quantum mechanics Economic growth Economics Electron

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Type: preprint
Language: en
Landing Page: http://arxiv.org/abs/2305.19662
PDF: https://arxiv.org/pdf/2305.19662
OA Status: green
Related Works: 10
OpenAlex ID: https://openalex.org/W4379058786

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DOI: https://doi.org/10.48550/arxiv.2305.19662

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Title: Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals

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Language: en

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Publication year: 2023

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Publication date: 2023-05-31

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Authors: Renxi Liu, Daye Zheng, Xinyuan Liang, Xinguo Ren, Mohan Chen, Wenfei Li

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Landing page: https://arxiv.org/abs/2305.19662

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PDF URL: https://arxiv.org/pdf/2305.19662

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Concepts: Hybrid functional, Density functional theory, Atomic orbital, Convergence (economics), Orbital-free density functional theory, Physics, Statistical physics, Materials science, Quantum mechanics, Economic growth, Economics, Electron

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