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20242026
most citedA variational formulation of the free energy of mixed quantum-classical systems: coupling classical and electronic density functional theories

1 citations · 1 across the 5 of their papers we have counts for

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cond-mat.stat-mech2024★ 1 cited

A variational formulation of the free energy of mixed quantum-classical systems: coupling classical and electronic density functional theories

Guillaume Jeanmairet, Maxime Labat, Emmanuel Giner

Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) a…

physics.chem-ph2024

Coupling Molecular Density Functional Theory with Converged Selected Configuration Interaction Methods to Study Excited states in Aqueous Solution

Maxime Labat, Emmanuel Giner, Guillaume Jeanmairet

This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling…