Joint density-functional theory for electronic structure of solvated systems
Soft Condensed Matter
2009-11-11 v2
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.
Cite
@article{arxiv.cond-mat/0606817,
title = {Joint density-functional theory for electronic structure of solvated systems},
author = {Sahak Petrosyan and Jean-Francois Briere and David Roundy and T. A. Arias},
journal= {arXiv preprint arXiv:cond-mat/0606817},
year = {2009}
}
Comments
Fixed typos and minor updates to text