Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2023
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| _version_ | 1866914779635908608 |
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| author | Franzke, Yannick J. Schosser, Werner M. Pauly, Fabian |
| author_facet | Franzke, Yannick J. Schosser, Werner M. Pauly, Fabian |
| contents | The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and all integrals are evaluated in real space. Our implementation supports density functional approximations up to the level of meta-generalized gradient approximations (mGGAs) for SCF energies and gradients. The latter can be used to compute the stress tensor and consequently allow us to optimize the cell structure. Considering spin-orbit interaction requires the extension of the standard procedures to a two-component (2c) formalism and a non-collinear approach for open-shell systems. Here, we implemented both the canonical and the Scalmani-Frisch non-collinear DFT formalisms, with hybrid and range-separated hybrid functionals being presently restricted to SCF energies. We demonstrate both efficiency and relevance of spin-orbit effects for the electronic structure of discrete systems and systems periodic in one to three dimensions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2305_03817 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors Franzke, Yannick J. Schosser, Werner M. Pauly, Fabian Chemical Physics Mesoscale and Nanoscale Physics Materials Science Computational Physics The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and all integrals are evaluated in real space. Our implementation supports density functional approximations up to the level of meta-generalized gradient approximations (mGGAs) for SCF energies and gradients. The latter can be used to compute the stress tensor and consequently allow us to optimize the cell structure. Considering spin-orbit interaction requires the extension of the standard procedures to a two-component (2c) formalism and a non-collinear approach for open-shell systems. Here, we implemented both the canonical and the Scalmani-Frisch non-collinear DFT formalisms, with hybrid and range-separated hybrid functionals being presently restricted to SCF energies. We demonstrate both efficiency and relevance of spin-orbit effects for the electronic structure of discrete systems and systems periodic in one to three dimensions. |
| title | Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors |
| topic | Chemical Physics Mesoscale and Nanoscale Physics Materials Science Computational Physics |
| url | https://arxiv.org/abs/2305.03817 |