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Density Functional Theory (DFT) has become extremely popular in computational chemistry but it is far from perfect and, in particular, its accuracy depends on the exchange-correlation functional that is employed. We have constructed a new functional, BFW, which is explicitly designed for transition metal clusters, such as the notoriously difficult “metcars”. Tests on a variety of clusters showed that BFW is more accurate than the widely used B3LYP functional.
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