INTRODUCTION TO DENSITY FUNCTIONAL THEORY

Density functional theory (DFT) is a quantum mechanical framework in which the ground state of interacting electronic systems is completely described in terms of the electron density. This leads to a practical approach for electronic structure calculations which is very widely used in (bio)chemistry, physics, and materials science due to its reasonable computational cost and useful accuracy. This textbook presents the basic concepts and features of DFT at an introductory level, suitable for undergraduate and beginning graduate students in science and engineering.