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

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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…