Non-adiabaticity from first principles: the exact-factorization approach for solids
Fuente:
arXiv
Guardado en:
| Autores principales: | , , , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866913686176661504 |
|---|---|
| author | Cohen, Galit Steinitz-Eliyahu, Rachel Gross, E. K. U. Refaely-Abramson, Sivan Requist, Ryan |
| author_facet | Cohen, Galit Steinitz-Eliyahu, Rachel Gross, E. K. U. Refaely-Abramson, Sivan Requist, Ryan |
| contents | The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many physical phenomena, it is limited in its ability to capture meaningful features originating from non-adiabatic coupling effects. The exact factorization method, starting from the full Hamiltonian of electrons and nuclei, provides a way to systematically account for non-adiabatic effects. This formalism was recently developed into an ab initio density functional theory framework. Within this framework we here develop a perturbative approach to the electronic states in solid state materials. We derive exact-factorization-based perturbations of the Kohn-Sham states up to second order in the nuclear displacements. These non-adiabatic features in the calculated energy and wavefunction corrections are expressed in terms of readily available density functional perturbation theory components. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_07439 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Non-adiabaticity from first principles: the exact-factorization approach for solids Cohen, Galit Steinitz-Eliyahu, Rachel Gross, E. K. U. Refaely-Abramson, Sivan Requist, Ryan Materials Science The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many physical phenomena, it is limited in its ability to capture meaningful features originating from non-adiabatic coupling effects. The exact factorization method, starting from the full Hamiltonian of electrons and nuclei, provides a way to systematically account for non-adiabatic effects. This formalism was recently developed into an ab initio density functional theory framework. Within this framework we here develop a perturbative approach to the electronic states in solid state materials. We derive exact-factorization-based perturbations of the Kohn-Sham states up to second order in the nuclear displacements. These non-adiabatic features in the calculated energy and wavefunction corrections are expressed in terms of readily available density functional perturbation theory components. |
| title | Non-adiabaticity from first principles: the exact-factorization approach for solids |
| topic | Materials Science |
| url | https://arxiv.org/abs/2502.07439 |