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Fourteen easy lessons in density functional theory
Article first published online: 19 AUG 2010
DOI: 10.1002/qua.22829
Copyright © 2010 Wiley Periodicals, Inc.
Issue
International Journal of Quantum Chemistry
Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
Volume 110, Issue 15, pages 2801–2807, December 2010
Additional Information
How to Cite
Perdew, J. P. and Ruzsinszky, A. (2010), Fourteen easy lessons in density functional theory. Int. J. Quantum Chem., 110: 2801–2807. doi: 10.1002/qua.22829
Publication History
- Issue published online: 8 JUL 2010
- Article first published online: 19 AUG 2010
- Manuscript Accepted: 5 MAY 2010
- Manuscript Received: 1 APR 2010
Funded by
- National Science Foundation. Grant Number: DMR-0854769
- Abstract
- Article
- References
- Cited By
Keywords:
- density functional theory;
- exchange–correlation energy;
- electronic structure theory;
- Kohn–Sham theory
Abstract
Density functional theory (DFT) is now the most commonly used method of electronic structure calculation in both condensed matter physics and quantum chemistry, thanks in part to the focus it has received over the first 50 years of the Sanibel Symposium. We present a short history, and review fourteen short and easy but important lessons about nonrelativistic DFT, with some partiality but with a minimum of technical complication. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010