Density-functional theory of the electronic structure of molecules.

Abstract

Recent fundamental advances in the density-functional theory of electronic structure are summarized. Emphasis is given to four aspects of the subject: (a) tests of functionals, (b) new methods for determining accurate exchange-correlation functionals, (c) linear scaling methods, and (d) developments in the description of chemical reactivity. 
DOI: 10.1146/annurev.pc.46.100195.003413

Cite this paper

@article{Parr1995DensityfunctionalTO, title={Density-functional theory of the electronic structure of molecules.}, author={Robert G. Parr and W. Yang}, journal={Annual review of physical chemistry}, year={1995}, volume={46}, pages={701-28} }