تقرير
Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
| العنوان: | Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach |
|---|---|
| المؤلفون: | Dang, Diem Thi-Xuan, Le, Dai-Nam, Woods, Lilia M. |
| سنة النشر: | 2024 |
| المجموعة: | Condensed Matter Physics (Other) Quantum Physics |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Physics - Chemical Physics, Physics - Computational Physics, Quantum Physics |
| الوصف: | 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 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. Comment: 24 pages, 1 abstract figure, 4 figures, source codes: 10.6084/m9.figshare.26023024.v2 or https://github.com/Diem-TX-Dang/vdW-MBDWan-code/tree/main, submitted |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2406.11658 |
| رقم الأكسشن: | edsarx.2406.11658 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |