DUAL-SPACE APPROACH FOR DENSITY-FUNCTIONAL CALCULATIONS OF 2-DIMENSIONAL AND 3-DIMENSIONAL CRYSTALS USING GAUSSIAN-BASIS FUNCTIONS

We reformulate theories for electronic structure calculations of perio dic systems in a way suitable for large scale calculations using Gauss ian basis functions. An accurate grid is introduced for efficient calc ulation of matrix elements. A dual-space approach is used to calculate the Coulomb potential with computational cost that scales linearly wi th the size of basis set. A preconditioned generalized conjugate gradi ents approach is introduced for rapidly converging wave functions expr essed in terms of Gaussian basis functions. This method is applied to a variety of crystals (including diamond, GaN, AIN, CdTe, and C-60) an d surfaces [including GaAs (110) and BN (110)] with excellent results.