Hartree-Fock calculations of crystalline systems using full-symmetry analysis of basis-set expansions

@inproceedings{Upton2011HartreeFockCO,
  title={Hartree-Fock calculations of crystalline systems using full-symmetry analysis of basis-set expansions},
  author={Thomas H. Upton and William A. Goddard},
  year={2011}
}
A technique is presented for carrying out ab initio Hartree-Fock calculations on systems of infinite threedimensional periodicity. The method represents an adaptation of standard molecular basis-set expansion techniques and fully utilizes translational and point-group symmetry to simplify the calculations. It is shown that the expression for total energy… CONTINUE READING