Energy-Adaptive Riemannian Conjugate Gradient Method for Density Functional Theory
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_ | 1866915206629687296 |
|---|---|
| author | Peterseim, Daniel Püschel, Jonas Stykel, Tatjana |
| author_facet | Peterseim, Daniel Püschel, Jonas Stykel, Tatjana |
| contents | This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that preconditions the Kohn-Sham model, significantly enhancing optimization efficiency. Additionally, a carefully designed shift strategy and several algorithmic improvements make the implementation comparable in performance to highly optimized self-consistent field iterations. The energy-adaptive Riemannian conjugate gradient method has a sound mathematical foundation, including stability and convergence, offering a reliable and efficient alternative for DFT-based electronic structure calculations in computational chemistry. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_16225 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Energy-Adaptive Riemannian Conjugate Gradient Method for Density Functional Theory Peterseim, Daniel Püschel, Jonas Stykel, Tatjana Numerical Analysis 65N25, 81Q10 This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that preconditions the Kohn-Sham model, significantly enhancing optimization efficiency. Additionally, a carefully designed shift strategy and several algorithmic improvements make the implementation comparable in performance to highly optimized self-consistent field iterations. The energy-adaptive Riemannian conjugate gradient method has a sound mathematical foundation, including stability and convergence, offering a reliable and efficient alternative for DFT-based electronic structure calculations in computational chemistry. |
| title | Energy-Adaptive Riemannian Conjugate Gradient Method for Density Functional Theory |
| topic | Numerical Analysis 65N25, 81Q10 |
| url | https://arxiv.org/abs/2503.16225 |