Tag Archive: #elephantDFT

Mar 14

The elephant in the room of density-functional theory calculations

While basis set convergence sounds straightforward (though time-consuming) it is hard to rule out that underlying assumptions in  the design of the basis set influences the results.  However, converged basis set DFT results are needed to separate basis set errors from errors due to the functional. Multiwavelets, a systematic and adaptive multiresolution numerical solution of the …

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