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This paper implements and compares ab initio Hubbard parameter calculation schemes within the CP2K software package, focusing on real-time time-dependent density functional theory (RT-TDDFT) with k-point sampling. A new linear-response-based scheme is introduced for calculating energy-dependent Hubbard parameters, extending a previous minimum-tracking method. The performance of this new scheme is then benchmarked against the ACBN0 method, highlighting their respective strengths and weaknesses for different dynamical applications.
Energy-dependent Hubbard parameters, now efficiently computable in CP2K, unlock new possibilities for simulating complex materials with strong electron correlations under dynamic conditions.
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.