Spin-polarized Energy Density Method from Spin-Density Functional Theory
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , |
|---|---|
| Format: | Preprint |
| Publié: |
2026
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866918464903446528 |
|---|---|
| author | Dan, Yang Trinkle, Dallas R. |
| author_facet | Dan, Yang Trinkle, Dallas R. |
| contents | The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves two steps: (1) decomposing the total energy into spin-polarized energy density functions in real space, and (2) integrating these energy densities over chosen gauge-invariant volumes for uniquely defined atomic energies, whose summation over all the atoms restores the DFT total energy up to a constant difference. This method is numerically implemented into the Vienna ab initio simulation package for the projector augmented-wave method, and is showcased with two applications. In the first application, we model the paramagnetic face-centered cubic Fe using spin special quasirandom structures; the spin energies are fit to spin cluster expansions and a deep neural network. In the second application, we calculate the atomic energy distributions of dilute magnetic semiconductor Ni-doped GaN with different dopant distances and spin configurations. This method extracts additional useful information for the study of magnetic systems with density functional theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_22044 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Spin-polarized Energy Density Method from Spin-Density Functional Theory Dan, Yang Trinkle, Dallas R. Materials Science Computational Physics The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves two steps: (1) decomposing the total energy into spin-polarized energy density functions in real space, and (2) integrating these energy densities over chosen gauge-invariant volumes for uniquely defined atomic energies, whose summation over all the atoms restores the DFT total energy up to a constant difference. This method is numerically implemented into the Vienna ab initio simulation package for the projector augmented-wave method, and is showcased with two applications. In the first application, we model the paramagnetic face-centered cubic Fe using spin special quasirandom structures; the spin energies are fit to spin cluster expansions and a deep neural network. In the second application, we calculate the atomic energy distributions of dilute magnetic semiconductor Ni-doped GaN with different dopant distances and spin configurations. This method extracts additional useful information for the study of magnetic systems with density functional theory. |
| title | Spin-polarized Energy Density Method from Spin-Density Functional Theory |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2604.22044 |