Citation | Kohn-sham Density Functional Theory (DFT) is a widely used tool in computational chemistry today, delivering very reasonable accuracy at minimal cost. The popularity of DFT in chemistry is largely due to the work of Professor Becke. Through a creative combination of numerical, theoretical, and benchmarking efforts over a ten year period, Professor Becke improved the predictive power of DFT from typical errors of 30-40 kcal/mol to 1-2 kcal/mol on small molecular systems. The tremendous economy of DFT over previous computational techniques has significantly changed the landscape of computational chemistry. Problems in chemistry, biology and materials science of a scale heretofore unimaginable are now amenable to DFT computations. |