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16 April 2024

» arxiv » cond-mat/0606817

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Joint density-functional theory for electronic structure of solvated systems
Sahak Petrosyan ; Jean-Francois Briere ; David Roundy ; T.A. Arias ; PostScript ; PDF ; Other formats ;
Date:	30 Jun 2006
Subject:	Soft Condensed Matter
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.
Source:	arXiv, cond-mat/0606817
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