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

We present an efficient scheme for calculations of the electronic ground state and the total energy using pseudopotentials and a plane-wave basis set. The efficiency of the scheme stems from the combination of the residual minimization method (RMM) and direct inversion in the iterative subspace (DIIS) for the iterative diagonalization of the Kohn-Sham equations, and from the efficient Pulay mixing of the charge density.