Approximate Density Functionals: Which Should I Choose?
作者： Dmitrij Rappoport , Nathan R. M. Crawford , Filipp Furche , Kieron Burke
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摘要: Density functional methods have a long tradition in inorganic and bioinorganic chemistry. We introduce the density machinery give an overview of most popular approximate exchange-correlation (XC) functionals. present comparisons functionals for energies, structures, reaction barriers systems, giving guidance on title question. New development directions current trends theory (DFT) are reviewed. Keywords: density theory; exchange-correlation functionals; computational benchmarks; transition metal complexes; metal clusters; periodic solids; molecular structures; reaction energies
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