ArticleJournal of computational chemistry2026
Exactly Factorized Molecular Kohn-Sham Density Functional Theory.
Article in Journal of computational chemistry, 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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Abstract
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic density are mapped onto a fictitious electronically non-interacting KS molecule. In this work, we apply the exact factorization formalism to the molecular KS wavefunction, thus leading to disentangled (but coupled) marginal and conditional KS equations. We show that, while being equivalent to the original theory, these equations open new perspectives in the practical extension of regular (electronic) KS-DFT beyond the Born Oppenheimer approximation. The importance and treatment of correlations induced in this context by second-order geometrical derivatives is also discussed.
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