Abstract
We reformulate theories for electronic structure calculations of periodic systems in a way suitable for large scale calculations using Gaussian basis functions. An accurate grid is introduced for efficient calculation of matrix elements. A dual-space approach is used to calculate the Coulomb potential with computational cost that scales linearly with the size of basis set. A preconditioned generalized conjugate gradients approach is introduced for rapidly converging wave functions expressed in terms of Gaussian basis functions. This method is applied to a variety of crystals (including diamond, GaN, AlN, CdTe, and ) and surfaces [including GaAs (110) and BN (110)] with excellent results.
- Received 30 March 1995
DOI:https://doi.org/10.1103/PhysRevB.52.2348
©1995 American Physical Society