Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2604.06927 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915923834699776 |
|---|---|
| author | Hanasaki, Kota Luber, Sandra |
| author_facet | Hanasaki, Kota Luber, Sandra |
| contents | We implemented ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT (RT-TDDFT) program in CP2K. We propose a new linear-response-based calculation scheme for energy-dependent Hubbard parameters. Our scheme extends the minimum-tracking linear-response method proposed in [Moynihan et al., arXiv preprint arXiv:1704.08076(2017); E. B. Linscott et al., Phys. Rev. B 98, 235157 (2018)] to realize the calculation of energy-dependent Hubbard parameters that reflect the exchange-correlation (xc) effects included in the xc-functional.
We discuss the properties of the minimum-tracking linear-response method in comparison to another promising scheme, ACBN0 [Agapito et al., Phys. Rev. X, 5, 011006 (2015)]. We show that, while neither clearly outperforms the other in the accuracy of static property calculations, each has a distinct dynamical application depending on its theoretical formulation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_06927 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K Hanasaki, Kota Luber, Sandra Strongly Correlated Electrons Chemical Physics Computational Physics We implemented ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT (RT-TDDFT) program in CP2K. We propose a new linear-response-based calculation scheme for energy-dependent Hubbard parameters. Our scheme extends the minimum-tracking linear-response method proposed in [Moynihan et al., arXiv preprint arXiv:1704.08076(2017); E. B. Linscott et al., Phys. Rev. B 98, 235157 (2018)] to realize the calculation of energy-dependent Hubbard parameters that reflect the exchange-correlation (xc) effects included in the xc-functional. We discuss the properties of the minimum-tracking linear-response method in comparison to another promising scheme, ACBN0 [Agapito et al., Phys. Rev. X, 5, 011006 (2015)]. We show that, while neither clearly outperforms the other in the accuracy of static property calculations, each has a distinct dynamical application depending on its theoretical formulation. |
| title | Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K |
| topic | Strongly Correlated Electrons Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2604.06927 |