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.
[25], we introduce the ‘renormalized’ occupation number
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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.