Gaussian wavefunction simulation of solid state systems for quantum computation

Full text: Quantum mechanical modelling of isolated 31P donor impurities in a silicon lattice is an important component in the modelling of a Kane-type solid state quantum computer. Previous studies have used Heitler-London or Hartree-Fock self-consistent field modelling, but the accuracy of these methods is largely unknown, and they are difficult to extend to more complex systems due to lengthy numerical integration. We adapted techniques from quantum chemistry to address this problem. In a basis of spherical Gaussian type functions, many of the relevant integrals become analytic, allowing the use of very large basis sets. We used such a basis for the simulation of systems relevant to the Kane architecture. Copyright (2005) Australian Institute of Physics