Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

  title={Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.},
  author={Kresse and Furthm{\"u}ller},
  journal={Physical review. B, Condensed matter},
  volume={54 16},
  • Kresse, Furthmüller
  • Published 15 October 1996
  • Chemistry
  • Physical review. B, Condensed matter
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion in the iterative subspace) to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the number of order ${\mathit{N}}_{\mathrm{atoms}}^{3}$ operations. In the second part, we will discuss an efficient mixing scheme… 
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