论文信息 - Which functional should I choose

Which functional should I choose

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 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 are reviewed.

Kieron Burke | Dmitrij Rappoport | N. R. M. Crawford | Filipp Furche

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