Joint density-functional theory for electronic structure of solvated systems

Details Joint density-functional theory for electronic structure of solvated systems Joint density-functional theory for electronic structure of solvated systems

2006-06-30

arxiv.org/abs/cond-mat/0606817v2

Physics

Condensed Matter

Soft Condensed Matter

Fixed typos and minor updates to text

Scientific paper

10.1103/PhysRevB.75.205105

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. A simple approximate functional predicts, without any fitting of parameters to solvation data, solvation energies as well as state-of-the-art quantum-chemical cavity approaches, which require such fitting.

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