We review the basic concepts underlying the use of plane wave basis sets for the implementation of Density Functional Theory, including pseudopotentials (norm-conserving or ultra-soft pseudopotentials), or their refinement, the projector-augmented wave method. Explicit plane wave expressions for the Hamiltonian and electronic energy based on norm-conserving pseudopotentials are presented.
|Number of pages||8|
|Journal||Physica Scripta T|
|Publication status||Published - 2004|
|Event||EXCITiNG Summer School: DFT Beyond the Ground State - Riksgransen, Sweden|
Duration: 22 Jun 2003 → 30 Jun 2003