| Texto completo | |
| Autor(es): |
Focassio, Bruno
;
Domina, Michelangelo
;
Patil, Urvesh
;
Fazzio, Adalberto
;
Sanvito, Stefano
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | PHYSICAL REVIEW B; v. 110, n. 18, p. 11-pg., 2024-11-05. |
| Resumo | |
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a given point in space is invariant under global translations and rotations having that point as a center. Hence, one can construct locally invariant machine-learning density predictors. However, the widely used projector augmented wave (PAW) implementation of DFT requires the evaluation of the one-center augmentation contributions that are not rotationally invariant. Building on our recently proposed Jacobi-Legendre charge-density scheme, we construct a covariant Jacobi-Legendre model capable of predicting the local occupancies needed to compose the augmentation charge density. Our formalism is then applied to the prediction of the energy barrier for the 1H-to-1T phase transition of two-dimensional MoS2. With extremely modest training, the model is capable of performing a non-self-consistent nudged elastic band calculation at virtually the same accuracy as a fully DFT-converged one, thus saving thousands of self-consistent DFT steps. Furthermore, at variance with machine-learning force fields, the charge density is here available for any nudged elastic band image, so that we can trace the evolution of the electronic structure across the transition. (AU) | |
| Processo FAPESP: | 19/04527-0 - Interface entre isolantes topológicos cristalinos e materiais 2D-trivial: estudo de proximidade via defeitos |
| Beneficiário: | Bruno Focassio |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado Direto |
| Processo FAPESP: | 21/12204-6 - Aprendizado de máquina para propriedades de materiais bidimensionais |
| Beneficiário: | Bruno Focassio |
| Modalidade de apoio: | Bolsas no Exterior - Estágio de Pesquisa - Doutorado Direto |
| Processo FAPESP: | 17/02317-2 - Interfaces em materiais: propriedades eletrônicas, magnéticas, estruturais e de transporte |
| Beneficiário: | Adalberto Fazzio |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |