Abstract
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: too many approximations, failures for strongly correlated systems, too slow for liquids, etc. This perspective reviews some recent progress and ongoing challenges.
Highlights
Over the past 20 years, Density functional theory (DFT) has become a much used tool in most branches of chemistry
A complementary aspect of this story is shown in Fig. 1, which plots the number of papers given by Web of Knowledge when DFT is searched as a topic
This will soon reach 10,000 per year, vindicating the 1998 Nobel prize in chemisty, which went to Walter Kohn [4] for inventing the theory and to John Pople [5] for making it accessible through popular computational packages
Summary
Over the past 20 years, DFT has become a much used tool in most branches of chemistry. A complementary aspect of this story is shown, which plots the number of papers given by Web of Knowledge when DFT is searched as a topic (grey bars). This will soon reach 10,000 per year, vindicating the 1998 Nobel prize in chemisty, which went to Walter Kohn [4] for inventing the theory and to John Pople [5] for making it accessible through popular computational packages. Applications to materials will soon outstrip those in chemistry This perspective is for a general audience, and focuses on fundamental general aspects of DFT, rather than detailed computational procedures and results for specific systems. Ory, a generalization [17]
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