Rapid iterative method for electronic-structure eigenproblems using localised basis functions

Eigenproblems resulting from the use of localised basis functions (typically Gaussian or Slater type orbitals) in density functional electronic-structure calculations are often solved using direct linear algebra. A full implementation is presented built around an iterative method known as 'residual minimisation-direct inversion of the iterative subspace' (RM-DIIS) to be used to solve many similar eigenproblems in a self-consistency cycle. The method is more efficient than direct methods and exhibits superior scaling on parallel supercomputers. (C) 2007 Published by Elsevier B.V.