Incremental solver for Orbital-Free Density Functional Theory
Résumé
First-principle calculations are still a challenge since they require a great amount of computational time. In this paper, we introduce a new algorithm to perform Orbital-Free Density Functional Theory (OF-DFT) calculations. Our new algorithm focuses computational efforts on important parts of the particle system, which, in the context of Adaptively Restrained Particle Simulations (ARPS) allows us to accelerate particle simulations.
| Origine | Fichiers produits par l'(les) auteur(s) |
|---|
Loading...