Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866916478836539392 |
|---|---|
| author | Chai, Ziwei Si, Rutong Chen, Mingyang Teobaldi, Gilberto O'Regan, David D. Liu, Li-Min |
| author_facet | Chai, Ziwei Si, Rutong Chen, Mingyang Teobaldi, Gilberto O'Regan, David D. Liu, Li-Min |
| contents | We present the implementation of the Hubbard ($U$) and Hund ($J$) corrected Density Functional Theory (DFT+$U$+$J$) functionality in the Quickstep program, which is part of the CP2K suite. The tensorial and Löwdin subspace representations are implemented and compared. Full analytical DFT+$U$+$J$ forces are implemented and benchmarked for the tensorial and Löwdin representations. We also present the implementation of the recently proposed minimum-tracking linear-response method that enables the $U$ and $J$ parameters to be calculated on first principles basis without reference to the Kohn-Sham eigensystem. These implementations are benchmarked against recent results for different materials properties including DFT+$U$ band gap opening in NiO, the relative stability of various polaron distributions in TiO$_2$, the dependence of the calculated TiO$_2$ band gap on +$J$ corrections, and, finally, the role of the +$U$ and +$J$ corrections for the computed properties of a series of the hexahydrated transition metals. Our implementation provides results consistent with those already reported in the literature from comparable methods. We conclude the contribution with tests on the influence of the Löwdin orthonormalization on the occupancies, calculated parameters, and derived properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_13256 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K Chai, Ziwei Si, Rutong Chen, Mingyang Teobaldi, Gilberto O'Regan, David D. Liu, Li-Min Strongly Correlated Electrons Materials Science Chemical Physics Computational Physics Quantum Physics We present the implementation of the Hubbard ($U$) and Hund ($J$) corrected Density Functional Theory (DFT+$U$+$J$) functionality in the Quickstep program, which is part of the CP2K suite. The tensorial and Löwdin subspace representations are implemented and compared. Full analytical DFT+$U$+$J$ forces are implemented and benchmarked for the tensorial and Löwdin representations. We also present the implementation of the recently proposed minimum-tracking linear-response method that enables the $U$ and $J$ parameters to be calculated on first principles basis without reference to the Kohn-Sham eigensystem. These implementations are benchmarked against recent results for different materials properties including DFT+$U$ band gap opening in NiO, the relative stability of various polaron distributions in TiO$_2$, the dependence of the calculated TiO$_2$ band gap on +$J$ corrections, and, finally, the role of the +$U$ and +$J$ corrections for the computed properties of a series of the hexahydrated transition metals. Our implementation provides results consistent with those already reported in the literature from comparable methods. We conclude the contribution with tests on the influence of the Löwdin orthonormalization on the occupancies, calculated parameters, and derived properties. |
| title | Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K |
| topic | Strongly Correlated Electrons Materials Science Chemical Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2407.13256 |