Enregistré dans:
| Auteurs principaux: | , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2026
|
| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2603.28518 |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866917399766237184 |
|---|---|
| author | Shen, Zhaoxiang Sosa, Raúl I. Bordas, Stéphane P. A. Tkatchenko, Alexandre Lengiewicz, Jakub |
| author_facet | Shen, Zhaoxiang Sosa, Raúl I. Bordas, Stéphane P. A. Tkatchenko, Alexandre Lengiewicz, Jakub |
| contents | We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales dipole--dipole interactions, we derive unified expressions for the MBD energy, force, and Hessian. This reformulation reveals a natural structure for effective atom--atom force decomposition and provides a promising foundation for interpretable analysis and machine learning surrogate modeling of MBD interactions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_28518 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Structured force reformulation of many-body dispersion: towards effective atom--atom decomposition and surrogate modeling Shen, Zhaoxiang Sosa, Raúl I. Bordas, Stéphane P. A. Tkatchenko, Alexandre Lengiewicz, Jakub Computational Physics We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales dipole--dipole interactions, we derive unified expressions for the MBD energy, force, and Hessian. This reformulation reveals a natural structure for effective atom--atom force decomposition and provides a promising foundation for interpretable analysis and machine learning surrogate modeling of MBD interactions. |
| title | Structured force reformulation of many-body dispersion: towards effective atom--atom decomposition and surrogate modeling |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2603.28518 |