New energy-dependent ab initio Hubbard parameter scheme implemented in k-point RT-TDDFT within CP2K by extending the minimum-tracking linear-response method to include xc-functional effects.
The set of correlated orbitals, hereafte r labeled by symbol I, is characterized by the atomic species and the orbital angular momen tum ℓI (e.g., d-orbitals of Ni)
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Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
New energy-dependent ab initio Hubbard parameter scheme implemented in k-point RT-TDDFT within CP2K by extending the minimum-tracking linear-response method to include xc-functional effects.