Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
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arXiv
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866916592980328448 |
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| author | Dang, Diem Thi-Xuan Le, Dai-Nam Woods, Lilia M. |
| author_facet | Dang, Diem Thi-Xuan Le, Dai-Nam Woods, Lilia M. |
| contents | A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an electronic-based many-body method that captures the full electronic and optical response properties of the materials. It provides the foundation to discern van der Waals and induction energies as well as the role of anisotropy and different stacking patterns when computing dispersive interactions in systems. Calculated results for binding energies in benchmarked materials and layered materials, such as graphite, hBN, and MoS$_2$ give encouraging comparisons with available experimental data. Strategies for broadened computational descriptions of dispersive interactions are also discussed. Our investigation aims at stimulating new experimental studies to measure van der Waals energies in a wider range of materials, especially in layered systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_11658 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach Dang, Diem Thi-Xuan Le, Dai-Nam Woods, Lilia M. Materials Science Mesoscale and Nanoscale Physics Chemical Physics Computational Physics Quantum Physics A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an electronic-based many-body method that captures the full electronic and optical response properties of the materials. It provides the foundation to discern van der Waals and induction energies as well as the role of anisotropy and different stacking patterns when computing dispersive interactions in systems. Calculated results for binding energies in benchmarked materials and layered materials, such as graphite, hBN, and MoS$_2$ give encouraging comparisons with available experimental data. Strategies for broadened computational descriptions of dispersive interactions are also discussed. Our investigation aims at stimulating new experimental studies to measure van der Waals energies in a wider range of materials, especially in layered systems. |
| title | Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach |
| topic | Materials Science Mesoscale and Nanoscale Physics Chemical Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2406.11658 |