Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis.
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic "transparent" convergence, convergence with a priori prediction of errors, to beyond chemical (millihartree) accuracy. The method is ideal both for exploration of materials under novel conditions where there is little experience with how traditional methods perform and for the development and use of chemically accurate density functionals, which demand access to such precision.
Daykov
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Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA.
Arias
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TA
Engeness
Torkel D
TD