Density-functional theory of the electronic structure of molecules

Annu Rev Phys Chem. 1995:46:701-28. doi: 10.1146/annurev.pc.46.100195.003413.

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.