Approximate Density Functionals: Which Should I Choose?
Published Online: 15 DEC 2011
Copyright © 2011 John Wiley & Sons, Ltd. All rights reserved.
Encyclopedia of Inorganic and Bioinorganic Chemistry
How to Cite
Rappoport, D., Crawford, N. R. M., Furche, F. and Burke, K. 2011. Approximate Density Functionals: Which Should I Choose?. Encyclopedia of Inorganic and Bioinorganic Chemistry. .
- Published Online: 15 DEC 2011
Density functional methods have a long tradition in inorganic and bioinorganic chemistry. We introduce the density functional machinery and give an overview of most popular approximate exchange-correlation (XC) functionals. We present comparisons of density functionals for energies, structures, and reaction barriers of inorganic and bioinorganic systems, giving guidance on the title question. New development directions and current trends in density functional theory (DFT) are reviewed.
- density functional theory;
- exchange-correlation functionals;
- computational benchmarks;
- transition metal complexes;
- metal clusters;
- periodic solids;
- molecular structures;
- reaction energies