论文信息 - Density-functional theory of the electronic structure of molecules.

Density-functional theory of the electronic structure of molecules.

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.

R. Parr | W. Yang | R G Parr | W Yang

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