Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

We show that a simultaneous diagonalization algorithm used in signal processing applications can be used in the context of electronic structure calculations to efficiently compute Maximally Localized Wannier Functions (MLWFs). Applications to calculations of MLWFs in molecular and solid systems demonstrate the efficiency of the approach. We also present and discuss a parallel version of the algorithm. An extension of the concept of MLWF to generalized minimum spread wavefunctions is proposed. (C) 2003 Elsevier B.V. All rights reserved.