PROJECTOR-BASIS TECHNIQUE AND CAR-PARRINELLO SCALING IN MIXED-BASIS, LINEARIZED-AUGMENTED-PLANE-WAVE, AND EXTENDED LINEARIZED-AUGMENTED-PLANE-WAVE ELECTRONIC-STRUCTURE METHODS

It is shown that by exploiting auxiliary or projector-basis functions as a local representation of plane waves, highly efficient implementations of several band-structure techniques can be obtained. Examples are nonlocal pseudopotential methods with (1) plane-wave and (2) mixed (plane waves plus local orbitals) basis sets, and the all-electron (3) linearized-augmented-plane-wave and (4) extended linearized-augmented-plane-wave methods. The computation in all of the proposed techniques scales as N2ln(N), where N is the number of atoms in the unit cell. Early calculations are presented for the plane-wave and mixed-basis approaches.