Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
G. Kresse,J. Furthmüller
1996 · DOI: 10.1103/PHYSREVB.54.11169
79,243 Citations
TLDR
An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.