Joint density-functional theory for electronic structure of solvated systems

Abstract

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.

Fixed typos and minor updates to text

References in corpus (1)

• Coupling hydrophobic, dispersion, and electrostatic contributions in continuum solvent models

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