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

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

2002-04-18

arxiv.org/abs/cond-mat/0204411v3

Physics

Condensed Matter

Materials Science

4 pages, 3 figures, 4 tables. Submitted to Phys. Rev. Lett. (updated to include GGA)

Scientific paper

10.1103/PhysRevLett.90.216402

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 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 reliable access to such precision.

Affiliated with

Also associated with

No associations

Rating

Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-358160