PAIR-CORRELATION FUNCTION AND SINGLE-PARTICLE OCCUPATION NUMBERS IN DIAMOND AND SILICON

The electron pair-correlation function for diamond is calculated using a variational quantum Monte Carlo approach. The full pair-correlation function reveals striking anisotropy and spatial-dependent structures that result from the crystal structure and chemical bonding of the real material. The effects of correlation on the occupation of single-particle states have also been calculated for diamond and silicon, as well as quasihole energies within a single-mode approximation. © 1990 The American Physical Society.