ArticleJournal of chemical theory and computation2026
Multilevel DFT Response Theory.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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4 authors.
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Abstract
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory (MLDFT) to response theory by formulating the coupled-perturbed Kohn-Sham (CPKS) equations for the MLDFT Hamiltonian. The method is further coupled to an additional polarizable molecular mechanics layer based on the fluctuating-charge (FQ) force field, which allows an accurate yet computationally efficient description of long-range interactions. We apply this new protocol to compute static and frequency-dependent linear polarizabilities and first hyperpolarizabilities of
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