Encyclopedia of Geochemistry

2018 Edition
| Editors: William M. White

Density Functional Theory

  • David A. DixonEmail author
Reference work entry
DOI: https://doi.org/10.1007/978-3-319-39312-4_17


Density functional theory is an approach to solving the Schrödinger equation for the motion of electrons in molecules (as well as atoms) based on the concept that the energy is a functional of the density. In principle, it is an exact theory if the density and the functional are known. In practice, the exact form of the functional is not known. This method is another way to solve the Schrödinger equation for the electronic motion of electrons in atoms and molecules in addition to molecular orbital theory. It has been extensively applied to both molecules and solids and is probably the most common method in use today for electronic structure calculations.


Density functional theory (DFT) can be used to determine the ground state energy of the system as well as to predict a wide range of properties including structures, spectra, energetics, and charge distributions (Parr and Wang 1989; Dreizler and Gross 1990; Labanowski and Andzelm 1991; Seminario and Politzer 1995;...
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© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of AlabamaTuscaloosaUSA