Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis

摘要

We present the first wavelet-based all-electron density-functionalcalculations to include gradient corrections and the first in a solid. Directcomparison shows this approach to be unique in providing systematic``transparent'' convergence, convergence with a priori prediction of errors, tobeyond chemical (millihartree) accuracy. The method is ideal for exploration ofmaterials under novel conditions where there is little experience with howtraditional methods perform and for the development and use of chemicallyaccurate density functionals, which demand reliable access to such precision.